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

C72H80N24 — CID 157293859

IUPAC4-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
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CCC(N)(C4)C5)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5(CC(N)C5)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC[C@H]4CCNC4)n3)c2)cn1
InChIInChI=1S/C25H28N8.C24H26N8.C23H26N8/c1-32-14-18(11-28-32)16-4-3-5-17(6-16)23-27-13-22(19-12-29-33(2)15-19)24(31-23)30-21-9-25(10-21)7-20(26)8-25;1-31-12-18(9-27-31)16-4-3-5-17(8-16)21-26-11-20(19-10-28-32(2)13-19)22(29-21)30-24-7-6-23(25,14-24)15-24;1-30-14-19(11-27-30)17-4-3-5-18(8-17)22-26-13-21(20-12-28-31(2)15-20)23(29-22)25-10-16-6-7-24-9-16/h3-6,11-15,20-21H,7-10,26H2,1-2H3,(H,27,30,31);3-5,8-13H,6-7,14-15,25H2,1-2H3,(H,26,29,30);3-5,8,11-16,24H,6-7,9-10H2,1-2H3,(H,25,26,29)/t;;16-/m..0/s1
InChIKeyBBCOSNJVLPEFOG-MDVHDPGASA-N
MW1281.60 g/mol
LogP9.97
Rot. Bonds16

About 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

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 (PubChem CID 157293859) has the molecular formula C72H80N24 and a molecular weight of 1281.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID157293859
Molecular FormulaC72H80N24
Molecular Weight1281.60 g/mol
Exact Mass1280.70
IUPAC Name4-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
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CCC(N)(C4)C5)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5(CC(N)C5)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC[C@H]4CCNC4)n3)c2)cn1
InChIInChI=1S/C25H28N8.C24H26N8.C23H26N8/c1-32-14-18(11-28-32)16-4-3-5-17(6-16)23-27-13-22(19-12-29-33(2)15-19)24(31-23)30-21-9-25(10-21)7-20(26)8-25;1-31-12-18(9-27-31)16-4-3-5-17(8-16)21-26-11-20(19-10-28-32(2)13-19)22(29-21)30-24-7-6-23(25,14-24)15-24;1-30-14-19(11-27-30)17-4-3-5-18(8-17)22-26-13-21(20-12-28-31(2)15-20)23(29-22)25-10-16-6-7-24-9-16/h3-6,11-15,20-21H,7-10,26H2,1-2H3,(H,27,30,31);3-5,8-13H,6-7,14-15,25H2,1-2H3,(H,26,29,30);3-5,8,11-16,24H,6-7,9-10H2,1-2H3,(H,25,26,29)/t;;16-/m..0/s1
InChIKeyBBCOSNJVLPEFOG-MDVHDPGASA-N
XLogP9.97
TPSA284.42 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001281.60
LogP ≤ 59.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 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 with MolForge

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Related Compounds

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 121357769
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
CID 121357770
N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357917
N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine
CID 121357972
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 158101300
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
(3S)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine
CID 158366654
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)
CID 158395721
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)
CID 158452092
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]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(1-methylcyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 162152861
2-[3-[1-[2-(2-Bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine
CID 123179708

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CCC(N)(C4)C5)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5(CC(N)C5)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC[C@H]4CCNC4)n3)c2)cn1.
What is the InChIKey of 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?
The InChIKey is BBCOSNJVLPEFOG-MDVHDPGASA-N. The full InChI is InChI=1S/C25H28N8.C24H26N8.C23H26N8/c1-32-14-18(11-28-32)16-4-3-5-17(6-16)23-27-13-22(19-12-29-33(2)15-19)24(31-23)30-21-9-25(10-21)7-20(26)8-25;1-31-12-18(9-27-31)16-4-3-5-17(8-16)21-26-11-20(19-10-28-32(2)13-19)22(29-21)30-24-7-6-23(25,14-24)15-24;1-30-14-19(11-27-30)17-4-3-5-18(8-17)22-26-13-21(20-12-28-31(2)15-20)23(29-22)25-10-16-6-7-24-9-16/h3-6,11-15,20-21H,7-10,26H2,1-2H3,(H,27,30,31);3-5,8-13H,6-7,14-15,25H2,1-2H3,(H,26,29,30);3-5,8,11-16,24H,6-7,9-10H2,1-2H3,(H,25,26,29)/t;;16-/m..0/s1.
What are the key properties of 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?
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 has a molecular weight of 1281.60 g/mol, XLogP of 9.97, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157293859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).