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

C27H37N7O3 — CID 122187515

IUPAC4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)Nc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C27H37N7O3/c1-4-22-26(36)30-21-16-28-27(32-24(21)34(22)19-7-5-6-8-19)31-20-10-9-17(15-23(20)37-3)25(35)29-18-11-13-33(2)14-12-18/h9-10,15-16,18-19,22H,4-8,11-14H2,1-3H3,(H,29,35)(H,30,36)(H,28,31,32)/t22-/m1/s1
InChIKeyZUABLHLALIWUPH-JOCHJYFZSA-N
MW507.64 g/mol
LogP3.53
Rot. Bonds7

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

4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 122187515) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID122187515
Molecular FormulaC27H37N7O3
Molecular Weight507.64 g/mol
Exact Mass507.30
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)Nc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C27H37N7O3/c1-4-22-26(36)30-21-16-28-27(32-24(21)34(22)19-7-5-6-8-19)31-20-10-9-17(15-23(20)37-3)25(35)29-18-11-13-33(2)14-12-18/h9-10,15-16,18-19,22H,4-8,11-14H2,1-3H3,(H,29,35)(H,30,36)(H,28,31,32)/t22-/m1/s1
InChIKeyZUABLHLALIWUPH-JOCHJYFZSA-N
XLogP3.53
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 122187515) is 4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1C(=O)Nc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is ZUABLHLALIWUPH-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-4-22-26(36)30-21-16-28-27(32-24(21)34(22)19-7-5-6-8-19)31-20-10-9-17(15-23(20)37-3)25(35)29-18-11-13-33(2)14-12-18/h9-10,15-16,18-19,22H,4-8,11-14H2,1-3H3,(H,29,35)(H,30,36)(H,28,31,32)/t22-/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 507.64 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-8-cyclopentyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 122187515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).