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

C29H41N7O3 — CID 58009759

IUPAC4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](CC)C(=O)N2C
InChIInChI=1S/C29H41N7O3/c1-5-23-28(38)35(4)24-18-30-29(33-26(24)36(23)21-9-7-8-10-21)32-22-12-11-19(17-25(22)39-6-2)27(37)31-20-13-15-34(3)16-14-20/h11-12,17-18,20-21,23H,5-10,13-16H2,1-4H3,(H,31,37)(H,30,32,33)/t23-/m1/s1
InChIKeyDBBQRLYYNNWGPM-HSZRJFAPSA-N
MW535.69 g/mol
LogP3.95
Rot. Bonds8

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

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58009759) 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]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58009759
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]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](CC)C(=O)N2C
InChIInChI=1S/C29H41N7O3/c1-5-23-28(38)35(4)24-18-30-29(33-26(24)36(23)21-9-7-8-10-21)32-22-12-11-19(17-25(22)39-6-2)27(37)31-20-13-15-34(3)16-14-20/h11-12,17-18,20-21,23H,5-10,13-16H2,1-4H3,(H,31,37)(H,30,32,33)/t23-/m1/s1
InChIKeyDBBQRLYYNNWGPM-HSZRJFAPSA-N
XLogP3.95
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 53.95
H-Bond Donors ≤ 52
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]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58009759) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-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]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide is CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](CC)C(=O)N2C.
What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is DBBQRLYYNNWGPM-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H41N7O3/c1-5-23-28(38)35(4)24-18-30-29(33-26(24)36(23)21-9-7-8-10-21)32-22-12-11-19(17-25(22)39-6-2)27(37)31-20-13-15-34(3)16-14-20/h11-12,17-18,20-21,23H,5-10,13-16H2,1-4H3,(H,31,37)(H,30,32,33)/t23-/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 535.69 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 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]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58009759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).