1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one

C25H20Cl2N6O3 — CID 70991907

IUPAC1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ncccc2C2(CCN(C(=O)Cn3cc(-c4cccc(Cl)c4Cl)c4cncnc43)CC2)O1
InChIInChI=1S/C25H20Cl2N6O3/c26-19-5-1-3-15(21(19)27)17-12-33(23-16(17)11-28-14-30-23)13-20(34)32-9-6-25(7-10-32)18-4-2-8-29-22(18)31-24(35)36-25/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,29,31,35)
InChIKeyBYPKEIOHRZYZDC-UHFFFAOYSA-N
MW523.38 g/mol
LogP4.88
Rot. Bonds3

About 1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one

1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (PubChem CID 70991907) has the molecular formula C25H20Cl2N6O3 and a molecular weight of 523.38 g/mol. Its IUPAC name is 1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
PubChem CID70991907
Molecular FormulaC25H20Cl2N6O3
Molecular Weight523.38 g/mol
Exact Mass522.10
IUPAC Name1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ncccc2C2(CCN(C(=O)Cn3cc(-c4cccc(Cl)c4Cl)c4cncnc43)CC2)O1
InChIInChI=1S/C25H20Cl2N6O3/c26-19-5-1-3-15(21(19)27)17-12-33(23-16(17)11-28-14-30-23)13-20(34)32-9-6-25(7-10-32)18-4-2-8-29-22(18)31-24(35)36-25/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,29,31,35)
InChIKeyBYPKEIOHRZYZDC-UHFFFAOYSA-N
XLogP4.88
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The IUPAC name of 1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (CID 70991907) is 1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The canonical SMILES for 1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one is O=C1Nc2ncccc2C2(CCN(C(=O)Cn3cc(-c4cccc(Cl)c4Cl)c4cncnc43)CC2)O1.
What is the InChIKey of 1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The InChIKey is BYPKEIOHRZYZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N6O3/c26-19-5-1-3-15(21(19)27)17-12-33(23-16(17)11-28-14-30-23)13-20(34)32-9-6-25(7-10-32)18-4-2-8-29-22(18)31-24(35)36-25/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,29,31,35).
What are the key properties of 1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one has a molecular weight of 523.38 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 70991907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).