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

C32H38ClN7O4 — CID 123691272

IUPAC2-[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
SMILESC/C1=N/C(c2ccc(-c3cc4cnc(NC5CCOCC5)nc4n(CC(=O)NC4CCCNC4)c3=O)c(Cl)c2)=CCCCO1
InChIInChI=1S/C32H38ClN7O4/c1-20-36-28(6-2-3-12-44-20)21-7-8-25(27(33)16-21)26-15-22-17-35-32(38-23-9-13-43-14-10-23)39-30(22)40(31(26)42)19-29(41)37-24-5-4-11-34-18-24/h6-8,15-17,23-24,34H,2-5,9-14,18-19H2,1H3,(H,37,41)(H,35,38,39)/b28-6?,36-20-
InChIKeyXXGVIHLBELSSJA-YPAGDTNBSA-N
MW620.15 g/mol
LogP4.14
Rot. Bonds7

About 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

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 (PubChem CID 123691272) has the molecular formula C32H38ClN7O4 and a molecular weight of 620.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123691272
Molecular FormulaC32H38ClN7O4
Molecular Weight620.15 g/mol
Exact Mass619.27
IUPAC Name2-[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
SMILESC/C1=N/C(c2ccc(-c3cc4cnc(NC5CCOCC5)nc4n(CC(=O)NC4CCCNC4)c3=O)c(Cl)c2)=CCCCO1
InChIInChI=1S/C32H38ClN7O4/c1-20-36-28(6-2-3-12-44-20)21-7-8-25(27(33)16-21)26-15-22-17-35-32(38-23-9-13-43-14-10-23)39-30(22)40(31(26)42)19-29(41)37-24-5-4-11-34-18-24/h6-8,15-17,23-24,34H,2-5,9-14,18-19H2,1H3,(H,37,41)(H,35,38,39)/b28-6?,36-20-
InChIKeyXXGVIHLBELSSJA-YPAGDTNBSA-N
XLogP4.14
TPSA131.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.15
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-8-ethyl-2-(piperidin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 71558367
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
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
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide
CID 159472259
2-[(1-acetylpyrrolidin-3-yl)amino]-6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one
CID 71557240
2-(butylamino)-6-(2-chloro-4-pyridin-3-ylphenyl)-8-ethylpyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(dimethylamino)ethylamino]-8-ethylpyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-pyridin-3-ylphenyl)-8-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-pyridin-3-ylphenyl)-8-ethyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[6-(2-chloro-4-pyridin-3-ylphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[2-(dimethylamino)-1-phenylethyl]acetamide
CID 160719171
3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one
CID 123224282
6-(2-chlorophenyl)-8-(2-methylpropylamino)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;ethane
CID 142118172
sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid
CID 159289096

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C1=N/C(c2ccc(-c3cc4cnc(NC5CCOCC5)nc4n(CC(=O)NC4CCCNC4)c3=O)c(Cl)c2)=CCCCO1.
What is the InChIKey of 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?
The InChIKey is XXGVIHLBELSSJA-YPAGDTNBSA-N. The full InChI is InChI=1S/C32H38ClN7O4/c1-20-36-28(6-2-3-12-44-20)21-7-8-25(27(33)16-21)26-15-22-17-35-32(38-23-9-13-43-14-10-23)39-30(22)40(31(26)42)19-29(41)37-24-5-4-11-34-18-24/h6-8,15-17,23-24,34H,2-5,9-14,18-19H2,1H3,(H,37,41)(H,35,38,39)/b28-6?,36-20-.
What are the key properties of 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?
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 has a molecular weight of 620.15 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123691272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).