N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide

C29H32F2N6O2 — CID 11947935

IUPACN-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide
SMILESCCC(C)NC(=O)c1ccc(C)c(-c2nc(NCCN(C)C)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1
InChIInChI=1S/C29H32F2N6O2/c1-6-18(3)33-28(39)19-11-10-17(2)21(16-19)25-20-12-13-24(38)37(26-22(30)8-7-9-23(26)31)27(20)35-29(34-25)32-14-15-36(4)5/h7-13,16,18H,6,14-15H2,1-5H3,(H,33,39)(H,32,34,35)
InChIKeyKSMLUZGUTATCTB-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.54
Rot. Bonds9

About N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide

N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide (PubChem CID 11947935) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide
PubChem CID11947935
Molecular FormulaC29H32F2N6O2
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC NameN-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide
SMILESCCC(C)NC(=O)c1ccc(C)c(-c2nc(NCCN(C)C)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1
InChIInChI=1S/C29H32F2N6O2/c1-6-18(3)33-28(39)19-11-10-17(2)21(16-19)25-20-12-13-24(38)37(26-22(30)8-7-9-23(26)31)27(20)35-29(34-25)32-14-15-36(4)5/h7-13,16,18H,6,14-15H2,1-5H3,(H,33,39)(H,32,34,35)
InChIKeyKSMLUZGUTATCTB-UHFFFAOYSA-N
XLogP4.54
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide?
The IUPAC name of N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide (CID 11947935) is N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide?
The canonical SMILES for N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide is CCC(C)NC(=O)c1ccc(C)c(-c2nc(NCCN(C)C)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1.
What is the InChIKey of N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide?
The InChIKey is KSMLUZGUTATCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-6-18(3)33-28(39)19-11-10-17(2)21(16-19)25-20-12-13-24(38)37(26-22(30)8-7-9-23(26)31)27(20)35-29(34-25)32-14-15-36(4)5/h7-13,16,18H,6,14-15H2,1-5H3,(H,33,39)(H,32,34,35).
What are the key properties of N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide?
N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide has a molecular weight of 534.61 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 11947935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).