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

C29H41N7O3 — CID 118288050

IUPAC4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C29H41N7O3/c1-6-22-28(38)34(3)24-18-30-29(32-26(24)36(22)21-9-7-8-10-21)35(4)23-12-11-19(17-25(23)39-5)27(37)31-20-13-15-33(2)16-14-20/h11-12,17-18,20-22H,6-10,13-16H2,1-5H3,(H,31,37)/t22-/m1/s1
InChIKeyZDNOQFYOJHNBGG-JOCHJYFZSA-N
MW535.69 g/mol
LogP3.58
Rot. Bonds7

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

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 118288050) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID118288050
Molecular FormulaC29H41N7O3
Molecular Weight535.69 g/mol
Exact Mass535.33
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C29H41N7O3/c1-6-22-28(38)34(3)24-18-30-29(32-26(24)36(22)21-9-7-8-10-21)35(4)23-12-11-19(17-25(23)39-5)27(37)31-20-13-15-33(2)16-14-20/h11-12,17-18,20-22H,6-10,13-16H2,1-5H3,(H,31,37)/t22-/m1/s1
InChIKeyZDNOQFYOJHNBGG-JOCHJYFZSA-N
XLogP3.58
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 118288050) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is ZDNOQFYOJHNBGG-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H41N7O3/c1-6-22-28(38)34(3)24-18-30-29(32-26(24)36(22)21-9-7-8-10-21)35(4)23-12-11-19(17-25(23)39-5)27(37)31-20-13-15-33(2)16-14-20/h11-12,17-18,20-22H,6-10,13-16H2,1-5H3,(H,31,37)/t22-/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 535.69 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 118288050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).