4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C34H43N7O3 — CID 122187518

IUPAC4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(Cc2ccccc2)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C34H43N7O3/c1-4-28-33(43)40(22-23-10-6-5-7-11-23)29-21-35-34(38-31(29)41(28)26-12-8-9-13-26)37-27-15-14-24(20-30(27)44-3)32(42)36-25-16-18-39(2)19-17-25/h5-7,10-11,14-15,20-21,25-26,28H,4,8-9,12-13,16-19,22H2,1-3H3,(H,36,42)(H,35,37,38)/t28-/m1/s1
InChIKeyUIBUDYQWIUKWNI-MUUNZHRXSA-N
MW597.76 g/mol
LogP5.13
Rot. Bonds9

About 4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 122187518) has the molecular formula C34H43N7O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is 4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID122187518
Molecular FormulaC34H43N7O3
Molecular Weight597.76 g/mol
Exact Mass597.34
IUPAC Name4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(Cc2ccccc2)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C34H43N7O3/c1-4-28-33(43)40(22-23-10-6-5-7-11-23)29-21-35-34(38-31(29)41(28)26-12-8-9-13-26)37-27-15-14-24(20-30(27)44-3)32(42)36-25-16-18-39(2)19-17-25/h5-7,10-11,14-15,20-21,25-26,28H,4,8-9,12-13,16-19,22H2,1-3H3,(H,36,42)(H,35,37,38)/t28-/m1/s1
InChIKeyUIBUDYQWIUKWNI-MUUNZHRXSA-N
XLogP5.13
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 122187518) is 4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1C(=O)N(Cc2ccccc2)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is UIBUDYQWIUKWNI-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H43N7O3/c1-4-28-33(43)40(22-23-10-6-5-7-11-23)29-21-35-34(38-31(29)41(28)26-12-8-9-13-26)37-27-15-14-24(20-30(27)44-3)32(42)36-25-16-18-39(2)19-17-25/h5-7,10-11,14-15,20-21,25-26,28H,4,8-9,12-13,16-19,22H2,1-3H3,(H,36,42)(H,35,37,38)/t28-/m1/s1.
What are the key properties of 4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 597.76 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-5-benzyl-8-cyclopentyl-7-ethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 122187518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).