N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

C66H69ClN22 — CID 157470485

IUPACN-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(CN)(CCl)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC4)n3)c2)cn1
InChIInChI=1S/C24H27ClN8.2C21H21N7/c1-32-12-18(9-28-32)16-4-3-5-17(6-16)22-27-11-21(19-10-29-33(2)13-19)23(31-22)30-20-7-24(8-20,14-25)15-26;1-27-12-16(9-23-27)14-4-3-5-15(8-14)20-22-11-19(17-10-24-28(2)13-17)21(26-20)25-18-6-7-18;1-27-9-8-19(26-27)18-12-22-20(25-21(18)24-17-6-7-17)15-5-3-4-14(10-15)16-11-23-28(2)13-16/h3-6,9-13,20H,7-8,14-15,26H2,1-2H3,(H,27,30,31);3-5,8-13,18H,6-7H2,1-2H3,(H,22,25,26);3-5,8-13,17H,6-7H2,1-2H3,(H,22,24,25)
InChIKeyBUYYHQXLTIXFMK-UHFFFAOYSA-N
MW1205.88 g/mol
LogP10.74
Rot. Bonds17

About N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 157470485) has the molecular formula C66H69ClN22 and a molecular weight of 1205.88 g/mol. Its IUPAC name is N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID157470485
Molecular FormulaC66H69ClN22
Molecular Weight1205.88 g/mol
Exact Mass1204.58
IUPAC NameN-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(CN)(CCl)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC4)n3)c2)cn1
InChIInChI=1S/C24H27ClN8.2C21H21N7/c1-32-12-18(9-28-32)16-4-3-5-17(6-16)22-27-11-21(19-10-29-33(2)13-19)23(31-22)30-20-7-24(8-20,14-25)15-26;1-27-12-16(9-23-27)14-4-3-5-15(8-14)20-22-11-19(17-10-24-28(2)13-17)21(26-20)25-18-6-7-18;1-27-9-8-19(26-27)18-12-22-20(25-21(18)24-17-6-7-17)15-5-3-4-14(10-15)16-11-23-28(2)13-16/h3-6,9-13,20H,7-8,14-15,26H2,1-2H3,(H,27,30,31);3-5,8-13,18H,6-7H2,1-2H3,(H,22,25,26);3-5,8-13,17H,6-7H2,1-2H3,(H,22,24,25)
InChIKeyBUYYHQXLTIXFMK-UHFFFAOYSA-N
XLogP10.74
TPSA246.37 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.88
LogP ≤ 510.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine with MolForge

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Related Compounds

N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357798
N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine
CID 158315840
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine
CID 158871929
N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-methyl-5-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol;2-methyl-5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol
CID 160090256
6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
CID 123608063
N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 123774874
6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine;6-(3-benzyl-1-methylpyrazol-4-yl)-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;6-(3-benzyl-1-methylpyrazol-4-yl)-3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 144627219
N-cyclobutyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid
CID 157271027
4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 157293859
N-benzyl-4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine;4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]-N-(1H-pyrazol-5-ylmethyl)cyclohexan-1-amine;4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)cyclohexan-1-amine;4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine;4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine
CID 157468277
1-(1-tert-butylpyrazol-4-yl)-N,N-dimethylmethanamine;(1-tert-butylpyrazol-4-yl)methanamine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;1-tert-butyl-4-[(2S)-pyrrolidin-2-yl]triazole;1-tert-butyl-4-[(2R)-pyrrolidin-2-yl]triazole;3-tert-butyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;3-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;1-(1-tert-butyltriazol-4-yl)-N-methylmethanamine;5-chloro-6-propan-2-yl-7H-cyclopenta[c]pyridine;2-methyl-3-propan-2-yl-5H-cyclopenta[b]pyridine;5-methyl-6-propan-2-yl-7H-cyclopenta[c]pyridine;3-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-yl-5H-cyclopenta[c]pyridine;6-propan-2-yl-7H-cyclopenta[c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 157725190
N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine
CID 158004392

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 157470485) is N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(CN)(CCl)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC4)n3)c2)cn1.
What is the InChIKey of N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is BUYYHQXLTIXFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8.2C21H21N7/c1-32-12-18(9-28-32)16-4-3-5-17(6-16)22-27-11-21(19-10-29-33(2)13-19)23(31-22)30-20-7-24(8-20,14-25)15-26;1-27-12-16(9-23-27)14-4-3-5-15(8-14)20-22-11-19(17-10-24-28(2)13-17)21(26-20)25-18-6-7-18;1-27-9-8-19(26-27)18-12-22-20(25-21(18)24-17-6-7-17)15-5-3-4-14(10-15)16-11-23-28(2)13-16/h3-6,9-13,20H,7-8,14-15,26H2,1-2H3,(H,27,30,31);3-5,8-13,18H,6-7H2,1-2H3,(H,22,25,26);3-5,8-13,17H,6-7H2,1-2H3,(H,22,24,25).
What are the key properties of N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 1205.88 g/mol, XLogP of 10.74, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 157470485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).