6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C24H25ClF3N11O — CID 158010070

IUPAC6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCNc1ncnc(Cl)c1N.Cn1c(C(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C19H18F3N7O.C5H7ClN4/c1-27-15-14(26-17(27)19(20,21)22)16(24-10-23-15)28-8-6-11(7-9-28)29-13-5-3-2-4-12(13)25-18(29)30;1-8-5-3(7)4(6)9-2-10-5/h2-5,10-11H,6-9H2,1H3,(H,25,30);2H,7H2,1H3,(H,8,9,10)
InChIKeyFETVASRYRRGNEQ-UHFFFAOYSA-N
MW575.99 g/mol
LogP3.62
Rot. Bonds3

About 6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one

6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 158010070) has the molecular formula C24H25ClF3N11O and a molecular weight of 575.99 g/mol. Its IUPAC name is 6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID158010070
Molecular FormulaC24H25ClF3N11O
Molecular Weight575.99 g/mol
Exact Mass575.19
IUPAC Name6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCNc1ncnc(Cl)c1N.Cn1c(C(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C19H18F3N7O.C5H7ClN4/c1-27-15-14(26-17(27)19(20,21)22)16(24-10-23-15)28-8-6-11(7-9-28)29-13-5-3-2-4-12(13)25-18(29)30;1-8-5-3(7)4(6)9-2-10-5/h2-5,10-11H,6-9H2,1H3,(H,25,30);2H,7H2,1H3,(H,8,9,10)
InChIKeyFETVASRYRRGNEQ-UHFFFAOYSA-N
XLogP3.62
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.99
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

3-((5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl)methyl)-1-cyclopropyl-1H-imidazo[4,5-c]pyridin-2(3H)-one
CID 86698151
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
CID 56591424
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one
CID 67123577
4-(4-{[2-{[(3s)-1-Acetylpyrrolidin-3-Yl]amino}-9-(Propan-2-Yl)-9h-Purin-6-Yl]amino}phenyl)-1-Methylpiperazin-1-Ium
CID 124222449
2-[(R)-2-Aminomethyl-pyrrolidin-1-yl]-6-(3-chloro-phenyl-amino)-9-ethyl-9H-purine
CID 44385064
1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 49821045
9-methyl-N-(cyclopropylmethyl)-6-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]-9H-purine-8-carboxamide
CID 56948204
9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 68070485
(S)-N-(1-(9-isopropyl-6-((4-(4-methylpiperazin-1-yl)phenyl)amino)-9H-purin-2-yl)pyrrolidin-3-yl)acrylamide
CID 118073537
1-[(3R)-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118073657
N-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide
CID 134397388
N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide
CID 134397392

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 158010070) is 6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one is CNc1ncnc(Cl)c1N.Cn1c(C(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.
What is the InChIKey of 6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is FETVASRYRRGNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O.C5H7ClN4/c1-27-15-14(26-17(27)19(20,21)22)16(24-10-23-15)28-8-6-11(7-9-28)29-13-5-3-2-4-12(13)25-18(29)30;1-8-5-3(7)4(6)9-2-10-5/h2-5,10-11H,6-9H2,1H3,(H,25,30);2H,7H2,1H3,(H,8,9,10).
What are the key properties of 6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 575.99 g/mol, XLogP of 3.62, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 158010070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).