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

C62H62N22O3 — CID 157271027

IUPACN-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
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(=O)O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(N)=O)n3)c2)cn1
InChIInChI=1S/C22H23N7.C20H20N8O.C20H19N7O2/c1-28-10-9-20(27-28)19-13-23-21(26-22(19)25-18-7-4-8-18)16-6-3-5-15(11-16)17-12-24-29(2)14-17;1-27-11-15(7-24-27)13-4-3-5-14(6-13)19-22-9-17(16-8-25-28(2)12-16)20(26-19)23-10-18(21)29;1-26-11-15(7-23-26)13-4-3-5-14(6-13)19-21-9-17(16-8-24-27(2)12-16)20(25-19)22-10-18(28)29/h3,5-6,9-14,18H,4,7-8H2,1-2H3,(H,23,25,26);3-9,11-12H,10H2,1-2H3,(H2,21,29)(H,22,23,26);3-9,11-12H,10H2,1-2H3,(H,28,29)(H,21,22,25)
InChIKeyAYNRVVJZSPVPNR-UHFFFAOYSA-N
MW1163.33 g/mol
LogP8.19
Rot. Bonds17

About 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

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 (PubChem CID 157271027) has the molecular formula C62H62N22O3 and a molecular weight of 1163.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID157271027
Molecular FormulaC62H62N22O3
Molecular Weight1163.33 g/mol
Exact Mass1162.54
IUPAC NameN-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
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(=O)O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(N)=O)n3)c2)cn1
InChIInChI=1S/C22H23N7.C20H20N8O.C20H19N7O2/c1-28-10-9-20(27-28)19-13-23-21(26-22(19)25-18-7-4-8-18)16-6-3-5-15(11-16)17-12-24-29(2)14-17;1-27-11-15(7-24-27)13-4-3-5-14(6-13)19-22-9-17(16-8-25-28(2)12-16)20(26-19)23-10-18(21)29;1-26-11-15(7-23-26)13-4-3-5-14(6-13)19-21-9-17(16-8-24-27(2)12-16)20(25-19)22-10-18(28)29/h3,5-6,9-14,18H,4,7-8H2,1-2H3,(H,23,25,26);3-9,11-12H,10H2,1-2H3,(H2,21,29)(H,22,23,26);3-9,11-12H,10H2,1-2H3,(H,28,29)(H,21,22,25)
InChIKeyAYNRVVJZSPVPNR-UHFFFAOYSA-N
XLogP8.19
TPSA300.74 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.33
LogP ≤ 58.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze 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 with MolForge

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Related Compounds

2-[3-[4-[2-[3-Fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 123593577
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;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 157415743
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
N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;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 160609209
N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine
CID 160743408
(E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one
CID 123946340
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 157108466
[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine
CID 157126746
3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;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
CID 157288084
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(=O)O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(N)=O)n3)c2)cn1.
What is the InChIKey of 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?
The InChIKey is AYNRVVJZSPVPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7.C20H20N8O.C20H19N7O2/c1-28-10-9-20(27-28)19-13-23-21(26-22(19)25-18-7-4-8-18)16-6-3-5-15(11-16)17-12-24-29(2)14-17;1-27-11-15(7-24-27)13-4-3-5-14(6-13)19-22-9-17(16-8-25-28(2)12-16)20(26-19)23-10-18(21)29;1-26-11-15(7-23-26)13-4-3-5-14(6-13)19-21-9-17(16-8-24-27(2)12-16)20(25-19)22-10-18(28)29/h3,5-6,9-14,18H,4,7-8H2,1-2H3,(H,23,25,26);3-9,11-12H,10H2,1-2H3,(H2,21,29)(H,22,23,26);3-9,11-12H,10H2,1-2H3,(H,28,29)(H,21,22,25).
What are the key properties of 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?
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 has a molecular weight of 1163.33 g/mol, XLogP of 8.19, 17 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157271027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).