3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one

C21H21ClN8O — CID 122182198

IUPAC3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one
SMILESCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CCC(=O)C3)[nH]n2)n1
InChIInChI=1S/C21H21ClN8O/c1-30(10-13-3-5-15-20(19(13)22)25-11-24-15)21-23-7-6-17(27-21)26-18-9-16(28-29-18)12-2-4-14(31)8-12/h3,5-7,9,11-12H,2,4,8,10H2,1H3,(H,24,25)(H2,23,26,27,28,29)
InChIKeyGIAAJPPEMQIXPQ-UHFFFAOYSA-N
MW436.91 g/mol
LogP3.95
Rot. Bonds6

About 3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one

3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one (PubChem CID 122182198) has the molecular formula C21H21ClN8O and a molecular weight of 436.91 g/mol. Its IUPAC name is 3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one
PubChem CID122182198
Molecular FormulaC21H21ClN8O
Molecular Weight436.91 g/mol
Exact Mass436.15
IUPAC Name3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one
SMILESCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CCC(=O)C3)[nH]n2)n1
InChIInChI=1S/C21H21ClN8O/c1-30(10-13-3-5-15-20(19(13)22)25-11-24-15)21-23-7-6-17(27-21)26-18-9-16(28-29-18)12-2-4-14(31)8-12/h3,5-7,9,11-12H,2,4,8,10H2,1H3,(H,24,25)(H2,23,26,27,28,29)
InChIKeyGIAAJPPEMQIXPQ-UHFFFAOYSA-N
XLogP3.95
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one?
The IUPAC name of 3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one (CID 122182198) is 3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one.
What is the SMILES notation for 3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one?
The canonical SMILES for 3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one is CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CCC(=O)C3)[nH]n2)n1.
What is the InChIKey of 3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one?
The InChIKey is GIAAJPPEMQIXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O/c1-30(10-13-3-5-15-20(19(13)22)25-11-24-15)21-23-7-6-17(27-21)26-18-9-16(28-29-18)12-2-4-14(31)8-12/h3,5-7,9,11-12H,2,4,8,10H2,1H3,(H,24,25)(H2,23,26,27,28,29).
What are the key properties of 3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one?
3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one has a molecular weight of 436.91 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one is sourced from PubChem (CID 122182198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).