4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C29H40N6O3 — CID 118288035

IUPAC4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C29H40N6O3/c1-5-23-29(37)34(3)24-12-13-26(32-27(24)35(23)21-8-6-7-9-21)31-22-11-10-19(18-25(22)38-4)28(36)30-20-14-16-33(2)17-15-20/h10-13,18,20-21,23H,5-9,14-17H2,1-4H3,(H,30,36)(H,31,32)/t23-/m1/s1
InChIKeyAEFZUARQXKQPMD-HSZRJFAPSA-N
MW520.68 g/mol
LogP4.16
Rot. Bonds7

About 4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 118288035) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is 4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID118288035
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC Name4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C29H40N6O3/c1-5-23-29(37)34(3)24-12-13-26(32-27(24)35(23)21-8-6-7-9-21)31-22-11-10-19(18-25(22)38-4)28(36)30-20-14-16-33(2)17-15-20/h10-13,18,20-21,23H,5-9,14-17H2,1-4H3,(H,30,36)(H,31,32)/t23-/m1/s1
InChIKeyAEFZUARQXKQPMD-HSZRJFAPSA-N
XLogP4.16
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-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-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 118288035) is 4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is AEFZUARQXKQPMD-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H40N6O3/c1-5-23-29(37)34(3)24-12-13-26(32-27(24)35(23)21-8-6-7-9-21)31-22-11-10-19(18-25(22)38-4)28(36)30-20-14-16-33(2)17-15-20/h10-13,18,20-21,23H,5-9,14-17H2,1-4H3,(H,30,36)(H,31,32)/t23-/m1/s1.
What are the key properties of 4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 520.68 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 118288035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).