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V9W

C32H41N7O — CID 156619955

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol
SMILESCC1(C)CCN(Cc2ccc3nc(C[C@]4(O)CCCN(c5cc(NCc6ccccc6)ncn5)C4)[nH]c3c2)CC1
InChIInChI=1S/C32H41N7O/c1-31(2)12-15-38(16-13-31)21-25-9-10-26-27(17-25)37-29(36-26)19-32(40)11-6-14-39(22-32)30-18-28(34-23-35-30)33-20-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,40H,6,11-16,19-22H2,1-2H3,(H,36,37)(H,33,34,35)/t32-/m1/s1
InChIKeyYTMRIXJBQMOKPZ-JGCGQSQUSA-N
MW539.73 g/mol
LogP5.16
Rot. Bonds8

About V9W

V9W (PubChem CID 156619955) has the molecular formula C32H41N7O and a molecular weight of 539.73 g/mol. Its IUPAC name is (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound NameV9W
PubChem CID156619955
Molecular FormulaC32H41N7O
Molecular Weight539.73 g/mol
Exact Mass539.34
IUPAC Name(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol
SMILESCC1(C)CCN(Cc2ccc3nc(C[C@]4(O)CCCN(c5cc(NCc6ccccc6)ncn5)C4)[nH]c3c2)CC1
InChIInChI=1S/C32H41N7O/c1-31(2)12-15-38(16-13-31)21-25-9-10-26-27(17-25)37-29(36-26)19-32(40)11-6-14-39(22-32)30-18-28(34-23-35-30)33-20-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,40H,6,11-16,19-22H2,1-2H3,(H,36,37)(H,33,34,35)/t32-/m1/s1
InChIKeyYTMRIXJBQMOKPZ-JGCGQSQUSA-N
XLogP5.16
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.73
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of V9W?
The IUPAC name of V9W (CID 156619955) is (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol.
What is the SMILES notation for V9W?
The canonical SMILES for V9W is CC1(C)CCN(Cc2ccc3nc(C[C@]4(O)CCCN(c5cc(NCc6ccccc6)ncn5)C4)[nH]c3c2)CC1.
What is the InChIKey of V9W?
The InChIKey is YTMRIXJBQMOKPZ-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H41N7O/c1-31(2)12-15-38(16-13-31)21-25-9-10-26-27(17-25)37-29(36-26)19-32(40)11-6-14-39(22-32)30-18-28(34-23-35-30)33-20-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,40H,6,11-16,19-22H2,1-2H3,(H,36,37)(H,33,34,35)/t32-/m1/s1.
What are the key properties of V9W?
V9W has a molecular weight of 539.73 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for V9W is sourced from PubChem (CID 156619955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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