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

C21H22ClN9O — CID 122182484

IUPAC(3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
InChIInChI=1S/C21H22ClN9O/c1-30-8-6-13(20(30)32)15-9-17(29-28-15)26-16-5-7-23-21(27-16)31(2)10-12-3-4-14-19(18(12)22)25-11-24-14/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,24,25)(H2,23,26,27,28,29)/t13-/m1/s1
InChIKeyCYXJGDDHTZEOTA-CYBMUJFWSA-N
MW451.92 g/mol
LogP3.06
Rot. Bonds6

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

(3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 122182484) has the molecular formula C21H22ClN9O and a molecular weight of 451.92 g/mol. Its IUPAC name is (3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
PubChem CID122182484
Molecular FormulaC21H22ClN9O
Molecular Weight451.92 g/mol
Exact Mass451.16
IUPAC Name(3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
InChIInChI=1S/C21H22ClN9O/c1-30-8-6-13(20(30)32)15-9-17(29-28-15)26-16-5-7-23-21(27-16)31(2)10-12-3-4-14-19(18(12)22)25-11-24-14/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,24,25)(H2,23,26,27,28,29)/t13-/m1/s1
InChIKeyCYXJGDDHTZEOTA-CYBMUJFWSA-N
XLogP3.06
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one (CID 122182484) is (3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one is CN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O.
What is the InChIKey of (3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is CYXJGDDHTZEOTA-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22ClN9O/c1-30-8-6-13(20(30)32)15-9-17(29-28-15)26-16-5-7-23-21(27-16)31(2)10-12-3-4-14-19(18(12)22)25-11-24-14/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,24,25)(H2,23,26,27,28,29)/t13-/m1/s1.
What are the key properties of (3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
(3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 451.92 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 122182484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).