(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

C31H38N6O2 — CID 66791572

IUPAC(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C31H38N6O2/c1-22(17-23-10-12-24(13-11-23)26-19-33-31(32)34-20-26)18-29(38)36-14-5-7-25(21-36)30-35-27-8-3-4-9-28(27)37(30)15-6-16-39-2/h3-4,8-13,19-20,22,25H,5-7,14-18,21H2,1-2H3,(H2,32,33,34)/t22-,25-/m1/s1
InChIKeyJGRKJFDCZFEELR-RCZVLFRGSA-N
MW526.69 g/mol
LogP5.09
Rot. Bonds10

About (3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 66791572) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is (3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID66791572
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC Name(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C31H38N6O2/c1-22(17-23-10-12-24(13-11-23)26-19-33-31(32)34-20-26)18-29(38)36-14-5-7-25(21-36)30-35-27-8-3-4-9-28(27)37(30)15-6-16-39-2/h3-4,8-13,19-20,22,25H,5-7,14-18,21H2,1-2H3,(H2,32,33,34)/t22-,25-/m1/s1
InChIKeyJGRKJFDCZFEELR-RCZVLFRGSA-N
XLogP5.09
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

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Imidazopyridine 12b
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Imidazopyridine 12c
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CID 131964682
7,8-Dimethyl-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 10453303
Cyclopentanecarboxylic acid{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
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US9718828, Example, 398
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US9718828, Example, 397
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(R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)-pyridin-2-yl)benzamide
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US9718828, Example, 486
CID 71226521

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 66791572) is (3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is JGRKJFDCZFEELR-RCZVLFRGSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-22(17-23-10-12-24(13-11-23)26-19-33-31(32)34-20-26)18-29(38)36-14-5-7-25(21-36)30-35-27-8-3-4-9-28(27)37(30)15-6-16-39-2/h3-4,8-13,19-20,22,25H,5-7,14-18,21H2,1-2H3,(H2,32,33,34)/t22-,25-/m1/s1.
What are the key properties of (3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 526.69 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66791572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).