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

C71H79F2N23 — CID 158315840

IUPACN-[(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
SMILESCN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1ccn(C)n1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CCNC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(N)CC4)n3)c2)cn1
InChIInChI=1S/C24H25F2N7.C24H28N8.C23H26N8/c1-31(14-16-10-24(25,26)11-16)23-20(21-7-8-32(2)30-21)13-27-22(29-23)18-6-4-5-17(9-18)19-12-28-33(3)15-19;1-31-14-18(11-27-31)16-4-3-5-17(10-16)23-26-13-22(19-12-28-32(2)15-19)24(30-23)29-21-8-6-20(25)7-9-21;1-30-9-7-21(29-30)20-14-26-22(28-23(20)25-12-16-6-8-24-11-16)18-5-3-4-17(10-18)19-13-27-31(2)15-19/h4-9,12-13,15-16H,10-11,14H2,1-3H3;3-5,10-15,20-21H,6-9,25H2,1-2H3,(H,26,29,30);3-5,7,9-10,13-16,24H,6,8,11-12H2,1-2H3,(H,25,26,28)
InChIKeyGOGBITYNVGAGGX-UHFFFAOYSA-N
MW1292.57 g/mol
LogP11.02
Rot. Bonds17

About 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

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 (PubChem CID 158315840) has the molecular formula C71H79F2N23 and a molecular weight of 1292.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID158315840
Molecular FormulaC71H79F2N23
Molecular Weight1292.57 g/mol
Exact Mass1291.69
IUPAC NameN-[(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
SMILESCN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1ccn(C)n1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CCNC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(N)CC4)n3)c2)cn1
InChIInChI=1S/C24H25F2N7.C24H28N8.C23H26N8/c1-31(14-16-10-24(25,26)11-16)23-20(21-7-8-32(2)30-21)13-27-22(29-23)18-6-4-5-17(9-18)19-12-28-33(3)15-19;1-31-14-18(11-27-31)16-4-3-5-17(10-16)23-26-13-22(19-12-28-32(2)15-19)24(30-23)29-21-8-6-20(25)7-9-21;1-30-9-7-21(29-30)20-14-26-22(28-23(20)25-12-16-6-8-24-11-16)18-5-3-4-17(10-18)19-13-27-31(2)15-19/h4-9,12-13,15-16H,10-11,14H2,1-3H3;3-5,10-15,20-21H,6-9,25H2,1-2H3,(H,26,29,30);3-5,7,9-10,13-16,24H,6,8,11-12H2,1-2H3,(H,25,26,28)
InChIKeyGOGBITYNVGAGGX-UHFFFAOYSA-N
XLogP11.02
TPSA249.61 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.57
LogP ≤ 511.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze 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 with MolForge

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Related Compounds

N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357783
N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357784
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
CID 121347868
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 121357806
4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 121357812
1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine
CID 121357826
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine
CID 121357842
9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine
CID 121357850
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357791
5-(2,5-diaza-bicyclo[2.2.1]hept-2-yl)-8-(3-(trifluoromethyl)phenyl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 10311940
5-(piperidin-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816916
N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine
CID 22346611

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1ccn(C)n1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CCNC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(N)CC4)n3)c2)cn1.
What is the InChIKey of 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?
The InChIKey is GOGBITYNVGAGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7.C24H28N8.C23H26N8/c1-31(14-16-10-24(25,26)11-16)23-20(21-7-8-32(2)30-21)13-27-22(29-23)18-6-4-5-17(9-18)19-12-28-33(3)15-19;1-31-14-18(11-27-31)16-4-3-5-17(10-16)23-26-13-22(19-12-28-32(2)15-19)24(30-23)29-21-8-6-20(25)7-9-21;1-30-9-7-21(29-30)20-14-26-22(28-23(20)25-12-16-6-8-24-11-16)18-5-3-4-17(10-18)19-13-27-31(2)15-19/h4-9,12-13,15-16H,10-11,14H2,1-3H3;3-5,10-15,20-21H,6-9,25H2,1-2H3,(H,26,29,30);3-5,7,9-10,13-16,24H,6,8,11-12H2,1-2H3,(H,25,26,28).
What are the key properties of 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?
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 has a molecular weight of 1292.57 g/mol, XLogP of 11.02, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158315840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).