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

C33H33F2N7O2 — CID 57434574

IUPAC3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide
SMILESCCN(CC)CCCNc1nc(-c2cc(C(=O)Nc3cccnc3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C33H33F2N7O2/c1-4-41(5-2)18-8-17-37-33-39-29(25-19-22(13-12-21(25)3)32(44)38-23-9-7-16-36-20-23)24-14-15-28(43)42(31(24)40-33)30-26(34)10-6-11-27(30)35/h6-7,9-16,19-20H,4-5,8,17-18H2,1-3H3,(H,38,44)(H,37,39,40)
InChIKeyPRNCSQNZGMFSCI-UHFFFAOYSA-N
MW597.67 g/mol
LogP5.83
Rot. Bonds11

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

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide (PubChem CID 57434574) has the molecular formula C33H33F2N7O2 and a molecular weight of 597.67 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide
PubChem CID57434574
Molecular FormulaC33H33F2N7O2
Molecular Weight597.67 g/mol
Exact Mass597.27
IUPAC Name3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide
SMILESCCN(CC)CCCNc1nc(-c2cc(C(=O)Nc3cccnc3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C33H33F2N7O2/c1-4-41(5-2)18-8-17-37-33-39-29(25-19-22(13-12-21(25)3)32(44)38-23-9-7-16-36-20-23)24-14-15-28(43)42(31(24)40-33)30-26(34)10-6-11-27(30)35/h6-7,9-16,19-20H,4-5,8,17-18H2,1-3H3,(H,38,44)(H,37,39,40)
InChIKeyPRNCSQNZGMFSCI-UHFFFAOYSA-N
XLogP5.83
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide?
The IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide (CID 57434574) is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide?
The canonical SMILES for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide is CCN(CC)CCCNc1nc(-c2cc(C(=O)Nc3cccnc3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.
What is the InChIKey of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide?
The InChIKey is PRNCSQNZGMFSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O2/c1-4-41(5-2)18-8-17-37-33-39-29(25-19-22(13-12-21(25)3)32(44)38-23-9-7-16-36-20-23)24-14-15-28(43)42(31(24)40-33)30-26(34)10-6-11-27(30)35/h6-7,9-16,19-20H,4-5,8,17-18H2,1-3H3,(H,38,44)(H,37,39,40).
What are the key properties of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide?
3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide has a molecular weight of 597.67 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 57434574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).