2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one

C25H22ClN5O — CID 11640820

IUPAC2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1[nH]c2nc(NC3C4CN(Cc5ccccc5)CC43)ncc2cc1-c1ccccc1Cl
InChIInChI=1S/C25H22ClN5O/c26-21-9-5-4-8-17(21)18-10-16-11-27-25(30-23(16)29-24(18)32)28-22-19-13-31(14-20(19)22)12-15-6-2-1-3-7-15/h1-11,19-20,22H,12-14H2,(H2,27,28,29,30,32)
InChIKeyGCZAKIBRSLCVPR-UHFFFAOYSA-N
MW443.94 g/mol
LogP4.18
Rot. Bonds5

About 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one

2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 11640820) has the molecular formula C25H22ClN5O and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID11640820
Molecular FormulaC25H22ClN5O
Molecular Weight443.94 g/mol
Exact Mass443.15
IUPAC Name2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1[nH]c2nc(NC3C4CN(Cc5ccccc5)CC43)ncc2cc1-c1ccccc1Cl
InChIInChI=1S/C25H22ClN5O/c26-21-9-5-4-8-17(21)18-10-16-11-27-25(30-23(16)29-24(18)32)28-22-19-13-31(14-20(19)22)12-15-6-2-1-3-7-15/h1-11,19-20,22H,12-14H2,(H2,27,28,29,30,32)
InChIKeyGCZAKIBRSLCVPR-UHFFFAOYSA-N
XLogP4.18
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 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) is 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one is O=c1[nH]c2nc(NC3C4CN(Cc5ccccc5)CC43)ncc2cc1-c1ccccc1Cl.
What is the InChIKey of 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GCZAKIBRSLCVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O/c26-21-9-5-4-8-17(21)18-10-16-11-27-25(30-23(16)29-24(18)32)28-22-19-13-31(14-20(19)22)12-15-6-2-1-3-7-15/h1-11,19-20,22H,12-14H2,(H2,27,28,29,30,32).
What are the key properties of 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 443.94 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 11640820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).