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

C28H25Cl2N7O4 — CID 70991968

IUPAC1'-[2-[5-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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(-c4cc(Cl)ccc4Cl)c4c(N5CC(O)C5)ncnc43)CC2)O1
InChIInChI=1S/C28H25Cl2N7O4/c29-16-3-4-21(30)18(10-16)19-13-37(26-23(19)25(32-15-33-26)36-11-17(38)12-36)14-22(39)35-8-5-28(6-9-35)20-2-1-7-31-24(20)34-27(40)41-28/h1-4,7,10,13,15,17,38H,5-6,8-9,11-12,14H2,(H,31,34,40)
InChIKeyDTKJEAKNFAMSDZ-UHFFFAOYSA-N
MW594.46 g/mol
LogP4.06
Rot. Bonds4

About 1'-[2-[5-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (PubChem CID 70991968) has the molecular formula C28H25Cl2N7O4 and a molecular weight of 594.46 g/mol. Its IUPAC name is 1'-[2-[5-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
PubChem CID70991968
Molecular FormulaC28H25Cl2N7O4
Molecular Weight594.46 g/mol
Exact Mass593.13
IUPAC Name1'-[2-[5-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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(-c4cc(Cl)ccc4Cl)c4c(N5CC(O)C5)ncnc43)CC2)O1
InChIInChI=1S/C28H25Cl2N7O4/c29-16-3-4-21(30)18(10-16)19-13-37(26-23(19)25(32-15-33-26)36-11-17(38)12-36)14-22(39)35-8-5-28(6-9-35)20-2-1-7-31-24(20)34-27(40)41-28/h1-4,7,10,13,15,17,38H,5-6,8-9,11-12,14H2,(H,31,34,40)
InChIKeyDTKJEAKNFAMSDZ-UHFFFAOYSA-N
XLogP4.06
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1'-[2-[5-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (CID 70991968) is 1'-[2-[5-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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(-c4cc(Cl)ccc4Cl)c4c(N5CC(O)C5)ncnc43)CC2)O1.
What is the InChIKey of 1'-[2-[5-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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 DTKJEAKNFAMSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N7O4/c29-16-3-4-21(30)18(10-16)19-13-37(26-23(19)25(32-15-33-26)36-11-17(38)12-36)14-22(39)35-8-5-28(6-9-35)20-2-1-7-31-24(20)34-27(40)41-28/h1-4,7,10,13,15,17,38H,5-6,8-9,11-12,14H2,(H,31,34,40).
What are the key properties of 1'-[2-[5-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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 594.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[5-(2,5-dichlorophenyl)-4-(3-hydroxyazetidin-1-yl)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 70991968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).