2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone

C29H36N4O — CID 157470676

IUPAC2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone
SMILESCC(C)c1ncc2c(n1)CN(CCC1CCC(CC(=O)c3cccc4ncccc34)CC1)CC2
InChIInChI=1S/C29H36N4O/c1-20(2)29-31-18-23-13-16-33(19-27(23)32-29)15-12-21-8-10-22(11-9-21)17-28(34)25-5-3-7-26-24(25)6-4-14-30-26/h3-7,14,18,20-22H,8-13,15-17,19H2,1-2H3
InChIKeyBUZNVUFWGKFIBS-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.98
Rot. Bonds7

About 2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone

2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone (PubChem CID 157470676) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone.

Molecular Properties

Compound Name2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone
PubChem CID157470676
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone
SMILESCC(C)c1ncc2c(n1)CN(CCC1CCC(CC(=O)c3cccc4ncccc34)CC1)CC2
InChIInChI=1S/C29H36N4O/c1-20(2)29-31-18-23-13-16-33(19-27(23)32-29)15-12-21-8-10-22(11-9-21)17-28(34)25-5-3-7-26-24(25)6-4-14-30-26/h3-7,14,18,20-22H,8-13,15-17,19H2,1-2H3
InChIKeyBUZNVUFWGKFIBS-UHFFFAOYSA-N
XLogP5.98
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

VX-984
CID 72188357
[2,3-Dihydro-8-(4-methyl-1-piperazinyl)-1H-pyrrolo[3,2-g]isoquinolin-1-yl]-5-quinolinylmethanone
CID 44404241
PK-Thpp
CID 53464059
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(5-methyl-4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 76335931
2-(4-Methylphenyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline
CID 2093195
4-methyl-N-{4-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]quinolin-6-yl}cyclohexane-1-carboxamide
CID 4244680
3-{[4-(Quinolin-5-ylamino)pyrimidin-2-yl]amino}benzamide
CID 25138041
[3-Methyl-2-(4-methyl-piperazin-1-yl)-quinolin-4-yl]-phenyl-methanone
CID 11290923
TbPTR1 inhibitor 1
CID 164517153
2-(4-fluorophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide
CID 2326989
1-[2-(4,7-Dimethyl-quinazolin-2-ylamino)-4-methyl-pyrimidin-5-yl]-ethanone
CID 647432
7-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydroquinazolin-5(6H)-one
CID 665531

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone?
The IUPAC name of 2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone (CID 157470676) is 2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone.
What is the SMILES notation for 2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone?
The canonical SMILES for 2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone is CC(C)c1ncc2c(n1)CN(CCC1CCC(CC(=O)c3cccc4ncccc34)CC1)CC2.
What is the InChIKey of 2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone?
The InChIKey is BUZNVUFWGKFIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/c1-20(2)29-31-18-23-13-16-33(19-27(23)32-29)15-12-21-8-10-22(11-9-21)17-28(34)25-5-3-7-26-24(25)6-4-14-30-26/h3-7,14,18,20-22H,8-13,15-17,19H2,1-2H3.
What are the key properties of 2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone?
2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone has a molecular weight of 456.63 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone is sourced from PubChem (CID 157470676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).