2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one

C27H26ClN5O2 — CID 11641649

IUPAC2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1[nH]c2nc(NC3C4COCC3CN(Cc3ccccc3)C4)ncc2cc1-c1ccccc1Cl
InChIInChI=1S/C27H26ClN5O2/c28-23-9-5-4-8-21(23)22-10-18-11-29-27(32-25(18)31-26(22)34)30-24-19-13-33(14-20(24)16-35-15-19)12-17-6-2-1-3-7-17/h1-11,19-20,24H,12-16H2,(H2,29,30,31,32,34)
InChIKeyCOTWKEWXXXJDAE-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.20
Rot. Bonds5

About 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one

2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 11641649) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID11641649
Molecular FormulaC27H26ClN5O2
Molecular Weight487.99 g/mol
Exact Mass487.18
IUPAC Name2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1[nH]c2nc(NC3C4COCC3CN(Cc3ccccc3)C4)ncc2cc1-c1ccccc1Cl
InChIInChI=1S/C27H26ClN5O2/c28-23-9-5-4-8-21(23)22-10-18-11-29-27(32-25(18)31-26(22)34)30-24-19-13-33(14-20(24)16-35-15-19)12-17-6-2-1-3-7-17/h1-11,19-20,24H,12-16H2,(H2,29,30,31,32,34)
InChIKeyCOTWKEWXXXJDAE-UHFFFAOYSA-N
XLogP4.20
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 11640820
2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 71013046
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
8-benzyl-6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551682
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066
sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid
CID 159289096
8-amino-6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551749
3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate
CID 140816513
6-(2-chlorophenyl)-2-[[3-(hydroxymethyl)-3-methyl-1,5-dioxaspiro[5.5]undecan-9-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 23551715
6-(2,6-dichlorophenyl)-2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 58395672
6-(2-chloro-6-ethylphenyl)-2-(pyridin-2-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 143710893
4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
CID 135966311

Frequently Asked Questions

What is the IUPAC name of 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one (CID 11641649) is 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one is O=c1[nH]c2nc(NC3C4COCC3CN(Cc3ccccc3)C4)ncc2cc1-c1ccccc1Cl.
What is the InChIKey of 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is COTWKEWXXXJDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c28-23-9-5-4-8-21(23)22-10-18-11-29-27(32-25(18)31-26(22)34)30-24-19-13-33(14-20(24)16-35-15-19)12-17-6-2-1-3-7-17/h1-11,19-20,24H,12-16H2,(H2,29,30,31,32,34).
What are the key properties of 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 487.99 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 11641649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).