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

C28H38N6O4 — CID 76902201

IUPAC4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C28H38N6O4/c1-18-28(36)33(3)23-7-8-25(31-26(23)34(18)21-11-15-38-16-12-21)30-22-6-5-19(17-24(22)37-4)27(35)29-20-9-13-32(2)14-10-20/h5-8,17-18,20-21H,9-16H2,1-4H3,(H,29,35)(H,30,31)/t18-/m1/s1
InChIKeyHSRXFQQYAZQIST-GOSISDBHSA-N
MW522.65 g/mol
LogP3.01
Rot. Bonds6

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

4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 76902201) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID76902201
Molecular FormulaC28H38N6O4
Molecular Weight522.65 g/mol
Exact Mass522.30
IUPAC Name4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C28H38N6O4/c1-18-28(36)33(3)23-7-8-25(31-26(23)34(18)21-11-15-38-16-12-21)30-22-6-5-19(17-24(22)37-4)27(35)29-20-9-13-32(2)14-10-20/h5-8,17-18,20-21H,9-16H2,1-4H3,(H,29,35)(H,30,31)/t18-/m1/s1
InChIKeyHSRXFQQYAZQIST-GOSISDBHSA-N
XLogP3.01
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-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)-1,3-dimethyl-4-(oxan-4-yl)-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)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 76902201) is 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-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)-1,3-dimethyl-4-(oxan-4-yl)-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)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C.
What is the InChIKey of 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is HSRXFQQYAZQIST-GOSISDBHSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-18-28(36)33(3)23-7-8-25(31-26(23)34(18)21-11-15-38-16-12-21)30-22-6-5-19(17-24(22)37-4)27(35)29-20-9-13-32(2)14-10-20/h5-8,17-18,20-21H,9-16H2,1-4H3,(H,29,35)(H,30,31)/t18-/m1/s1.
What are the key properties of 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 522.65 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 76902201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).