2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C30H32F2N6O3 — CID 59724019

IUPAC2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(CCN5CCCC(F)(F)C5)cc4)nc32)cc1
InChIInChI=1S/C30H32F2N6O3/c1-3-20-7-11-23(12-8-20)38-18-25(28(40)36-41-2)26(39)24-17-33-29(35-27(24)38)34-22-9-5-21(6-10-22)13-16-37-15-4-14-30(31,32)19-37/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H,36,40)(H,33,34,35)
InChIKeyJVGDZYKCBMHORS-UHFFFAOYSA-N
MW562.62 g/mol
LogP4.65
Rot. Bonds9

About 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59724019) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID59724019
Molecular FormulaC30H32F2N6O3
Molecular Weight562.62 g/mol
Exact Mass562.25
IUPAC Name2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(CCN5CCCC(F)(F)C5)cc4)nc32)cc1
InChIInChI=1S/C30H32F2N6O3/c1-3-20-7-11-23(12-8-20)38-18-25(28(40)36-41-2)26(39)24-17-33-29(35-27(24)38)34-22-9-5-21(6-10-22)13-16-37-15-4-14-30(31,32)19-37/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H,36,40)(H,33,34,35)
InChIKeyJVGDZYKCBMHORS-UHFFFAOYSA-N
XLogP4.65
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 59724019) is 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(CCN5CCCC(F)(F)C5)cc4)nc32)cc1.
What is the InChIKey of 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JVGDZYKCBMHORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c1-3-20-7-11-23(12-8-20)38-18-25(28(40)36-41-2)26(39)24-17-33-29(35-27(24)38)34-22-9-5-21(6-10-22)13-16-37-15-4-14-30(31,32)19-37/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H,36,40)(H,33,34,35).
What are the key properties of 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59724019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).