1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol

C37H32N16O — CID 161111161

IUPAC1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol
SMILESCc1nc(N)cc(-n2c(Nc3ccn[nH]3)nc3ccccc32)n1.Cc1nc(Nc2cncnc2)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C22H18N8O.C15H14N8/c1-14-25-20(27-16-11-23-13-24-12-16)10-21(26-14)30-19-8-3-2-7-18(19)29-22(30)28-15-5-4-6-17(31)9-15;1-9-18-12(16)8-14(19-9)23-11-5-3-2-4-10(11)20-15(23)21-13-6-7-17-22-13/h2-13,31H,1H3,(H,28,29)(H,25,26,27);2-8H,1H3,(H2,16,18,19)(H2,17,20,21,22)
InChIKeyUJSBNFQTRKFGFQ-UHFFFAOYSA-N
MW716.77 g/mol
LogP6.28
Rot. Bonds8

About 1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol

1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol (PubChem CID 161111161) has the molecular formula C37H32N16O and a molecular weight of 716.77 g/mol. Its IUPAC name is 1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol.

Molecular Properties

Compound Name1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol
PubChem CID161111161
Molecular FormulaC37H32N16O
Molecular Weight716.77 g/mol
Exact Mass716.29
IUPAC Name1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol
SMILESCc1nc(N)cc(-n2c(Nc3ccn[nH]3)nc3ccccc32)n1.Cc1nc(Nc2cncnc2)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C22H18N8O.C15H14N8/c1-14-25-20(27-16-11-23-13-24-12-16)10-21(26-14)30-19-8-3-2-7-18(19)29-22(30)28-15-5-4-6-17(31)9-15;1-9-18-12(16)8-14(19-9)23-11-5-3-2-4-10(11)20-15(23)21-13-6-7-17-22-13/h2-13,31H,1H3,(H,28,29)(H,25,26,27);2-8H,1H3,(H2,16,18,19)(H2,17,20,21,22)
InChIKeyUJSBNFQTRKFGFQ-UHFFFAOYSA-N
XLogP6.28
TPSA224.00 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500716.77
LogP ≤ 56.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Related Compounds

US10336761, Example 275
CID 126484383
3-[(4-methyl-6-{[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]amino}pyrimidin-2-yl)amino]phenol
CID 72846765
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol
CID 136945878
3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol
CID 136945912
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenol
CID 137032935
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenol
CID 137057156
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol
CID 137088741
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol
CID 137311591
2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-3H-benzimidazol-5-ol
CID 168499493
3-[[1-[2-Methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol
CID 46893619
3-[[1-[2-Methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol
CID 46893621
3-(3-(2-methyl-9H-purin-6-yl)imidazo[1,2-a]pyridin-2-ylamino)phenol
CID 66789531

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol?
The IUPAC name of 1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol (CID 161111161) is 1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol.
What is the SMILES notation for 1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol?
The canonical SMILES for 1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol is Cc1nc(N)cc(-n2c(Nc3ccn[nH]3)nc3ccccc32)n1.Cc1nc(Nc2cncnc2)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1.
What is the InChIKey of 1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol?
The InChIKey is UJSBNFQTRKFGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O.C15H14N8/c1-14-25-20(27-16-11-23-13-24-12-16)10-21(26-14)30-19-8-3-2-7-18(19)29-22(30)28-15-5-4-6-17(31)9-15;1-9-18-12(16)8-14(19-9)23-11-5-3-2-4-10(11)20-15(23)21-13-6-7-17-22-13/h2-13,31H,1H3,(H,28,29)(H,25,26,27);2-8H,1H3,(H2,16,18,19)(H2,17,20,21,22).
What are the key properties of 1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol?
1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol has a molecular weight of 716.77 g/mol, XLogP of 6.28, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-methylpyrimidin-4-yl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol is sourced from PubChem (CID 161111161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).