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

C31H42N6O4 — CID 146037610

IUPAC4-[[(3R)-1-but-3-enyl-3-methyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESC=CCCN1C(=O)[C@@H](C)N(C2CCOCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ccc21
InChIInChI=1S/C31H42N6O4/c1-5-6-15-36-26-9-10-28(34-29(26)37(21(2)31(36)39)24-13-18-41-19-14-24)33-25-8-7-22(20-27(25)40-4)30(38)32-23-11-16-35(3)17-12-23/h5,7-10,20-21,23-24H,1,6,11-19H2,2-4H3,(H,32,38)(H,33,34)/t21-/m1/s1
InChIKeyYEZKKIMJJAQTOO-OAQYLSRUSA-N
MW562.72 g/mol
LogP3.95
Rot. Bonds9

About 4-[[(3R)-1-but-3-enyl-3-methyl-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-but-3-enyl-3-methyl-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 146037610) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is 4-[[(3R)-1-but-3-enyl-3-methyl-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-but-3-enyl-3-methyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID146037610
Molecular FormulaC31H42N6O4
Molecular Weight562.72 g/mol
Exact Mass562.33
IUPAC Name4-[[(3R)-1-but-3-enyl-3-methyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESC=CCCN1C(=O)[C@@H](C)N(C2CCOCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ccc21
InChIInChI=1S/C31H42N6O4/c1-5-6-15-36-26-9-10-28(34-29(26)37(21(2)31(36)39)24-13-18-41-19-14-24)33-25-8-7-22(20-27(25)40-4)30(38)32-23-11-16-35(3)17-12-23/h5,7-10,20-21,23-24H,1,6,11-19H2,2-4H3,(H,32,38)(H,33,34)/t21-/m1/s1
InChIKeyYEZKKIMJJAQTOO-OAQYLSRUSA-N
XLogP3.95
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[(3R)-1-but-3-enyl-3-methyl-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-but-3-enyl-3-methyl-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-but-3-enyl-3-methyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 146037610) is 4-[[(3R)-1-but-3-enyl-3-methyl-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-but-3-enyl-3-methyl-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-but-3-enyl-3-methyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is C=CCCN1C(=O)[C@@H](C)N(C2CCOCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ccc21.
What is the InChIKey of 4-[[(3R)-1-but-3-enyl-3-methyl-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 YEZKKIMJJAQTOO-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-5-6-15-36-26-9-10-28(34-29(26)37(21(2)31(36)39)24-13-18-41-19-14-24)33-25-8-7-22(20-27(25)40-4)30(38)32-23-11-16-35(3)17-12-23/h5,7-10,20-21,23-24H,1,6,11-19H2,2-4H3,(H,32,38)(H,33,34)/t21-/m1/s1.
What are the key properties of 4-[[(3R)-1-but-3-enyl-3-methyl-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-but-3-enyl-3-methyl-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 562.72 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-but-3-enyl-3-methyl-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 146037610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).