N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide

C30H32F2N6O2 — CID 57434635

IUPACN-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide
SMILESCCN(CC)CCCNc1nc(-c2ccc(C(=O)NC3CC3)cc2)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C30H32F2N6O2/c1-3-37(4-2)18-6-17-33-30-35-26(19-9-11-20(12-10-19)29(40)34-21-13-14-21)22-15-16-25(39)38(28(22)36-30)27-23(31)7-5-8-24(27)32/h5,7-12,15-16,21H,3-4,6,13-14,17-18H2,1-2H3,(H,34,40)(H,33,35,36)
InChIKeyPBIHBEJWYSWTAC-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.76
Rot. Bonds11

About N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide

N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 57434635) has the molecular formula C30H32F2N6O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide
PubChem CID57434635
Molecular FormulaC30H32F2N6O2
Molecular Weight546.62 g/mol
Exact Mass546.26
IUPAC NameN-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide
SMILESCCN(CC)CCCNc1nc(-c2ccc(C(=O)NC3CC3)cc2)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C30H32F2N6O2/c1-3-37(4-2)18-6-17-33-30-35-26(19-9-11-20(12-10-19)29(40)34-21-13-14-21)22-15-16-25(39)38(28(22)36-30)27-23(31)7-5-8-24(27)32/h5,7-12,15-16,21H,3-4,6,13-14,17-18H2,1-2H3,(H,34,40)(H,33,35,36)
InChIKeyPBIHBEJWYSWTAC-UHFFFAOYSA-N
XLogP4.76
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide (CID 57434635) is N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide is CCN(CC)CCCNc1nc(-c2ccc(C(=O)NC3CC3)cc2)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.
What is the InChIKey of N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide?
The InChIKey is PBIHBEJWYSWTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2/c1-3-37(4-2)18-6-17-33-30-35-26(19-9-11-20(12-10-19)29(40)34-21-13-14-21)22-15-16-25(39)38(28(22)36-30)27-23(31)7-5-8-24(27)32/h5,7-12,15-16,21H,3-4,6,13-14,17-18H2,1-2H3,(H,34,40)(H,33,35,36).
What are the key properties of N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide?
N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 546.62 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 57434635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).