8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

C30H36ClN7O3 — CID 123640900

IUPAC8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1=NC(c2ccc(-c3cc4cnc(NC5CCOCC5)nc4n(C4CCN(CCN)C4)c3=O)c(Cl)c2)=CCCO1
InChIInChI=1S/C30H36ClN7O3/c1-19-34-27(3-2-12-41-19)20-4-5-24(26(31)16-20)25-15-21-17-33-30(35-22-7-13-40-14-8-22)36-28(21)38(29(25)39)23-6-10-37(18-23)11-9-32/h3-5,15-17,22-23H,2,6-14,18,32H2,1H3,(H,33,35,36)
InChIKeyKNWZHZOTLZOIIH-UHFFFAOYSA-N
MW578.12 g/mol
LogP4.09
Rot. Bonds7

About 8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123640900) has the molecular formula C30H36ClN7O3 and a molecular weight of 578.12 g/mol. Its IUPAC name is 8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID123640900
Molecular FormulaC30H36ClN7O3
Molecular Weight578.12 g/mol
Exact Mass577.26
IUPAC Name8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1=NC(c2ccc(-c3cc4cnc(NC5CCOCC5)nc4n(C4CCN(CCN)C4)c3=O)c(Cl)c2)=CCCO1
InChIInChI=1S/C30H36ClN7O3/c1-19-34-27(3-2-12-41-19)20-4-5-24(26(31)16-20)25-15-21-17-33-30(35-22-7-13-40-14-8-22)36-28(21)38(29(25)39)23-6-10-37(18-23)11-9-32/h3-5,15-17,22-23H,2,6-14,18,32H2,1H3,(H,33,35,36)
InChIKeyKNWZHZOTLZOIIH-UHFFFAOYSA-N
XLogP4.09
TPSA119.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.12
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one 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

2-[6-[2-chloro-4-(2-methyl-7,8-dihydro-6H-1,3-oxazocin-4-yl)phenyl]-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-piperidin-3-ylacetamide
CID 123691272
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 71559274
2-amino-6-[2-chloro-4-(2-methyl-7,8-dihydro-6H-1,3-oxazocin-4-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one
CID 123810759
8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 159965063
8-(4-aminocyclohexyl)-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(cyclohexylamino)pyrido[2,3-d]pyrimidin-7-one
CID 71556934
8-methyl-6-(2-methylphenyl)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162333954
6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)-8-(2-oxo-4-pyridin-4-ylbutyl)pyrido[2,3-d]pyrimidin-7-one
CID 147732757
6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 78110871
6-(2-chlorophenyl)-8-(2-methylpropylamino)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;ethane
CID 142118172
2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 11635072
6-[4-(cyclopropen-1-yl)-2-methylphenyl]-8-methyl-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;propan-2-imine
CID 144780082
(3R)-3-[[6-(2-methylphenyl)-7-oxo-8-[(3R)-oxolan-3-yl]pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 68739676

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 123640900) is 8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is CC1=NC(c2ccc(-c3cc4cnc(NC5CCOCC5)nc4n(C4CCN(CCN)C4)c3=O)c(Cl)c2)=CCCO1.
What is the InChIKey of 8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KNWZHZOTLZOIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O3/c1-19-34-27(3-2-12-41-19)20-4-5-24(26(31)16-20)25-15-21-17-33-30(35-22-7-13-40-14-8-22)36-28(21)38(29(25)39)23-6-10-37(18-23)11-9-32/h3-5,15-17,22-23H,2,6-14,18,32H2,1H3,(H,33,35,36).
What are the key properties of 8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 578.12 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2-aminoethyl)pyrrolidin-3-yl]-6-[2-chloro-4-(2-methyl-6,7-dihydro-1,3-oxazepin-4-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123640900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).