[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone

C30H32ClN7O3 — CID 139973819

About [4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone

[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 139973819) has the molecular formula C30H32ClN7O3 and a molecular weight of 574.09 g/mol. Its IUPAC name is [4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
• PubChem CID: 139973819
• Molecular Formula: C30H32ClN7O3
• Molecular Weight: 574.09 g/mol
• Exact Mass: 573.23
• IUPAC Name: [4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
• SMILES: Cc1ncc2c(n1)N(CCN1CCN(C(=O)c3ccno3)CC1)CCC2Nc1cccc(Oc2cccc(Cl)c2)c1
• InChI: InChI=1S/C30H32ClN7O3/c1-21-32-20-26-27(35-23-5-3-7-25(19-23)40-24-6-2-4-22(31)18-24)9-11-37(29(26)34-21)15-12-36-13-16-38(17-14-36)30(39)28-8-10-33-41-28/h2-8,10,18-20,27,35H,9,11-17H2,1H3
• InChIKey: HTGWBDVVFOSBIX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.09
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone?

The IUPAC name of [4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone (CID 139973819) is [4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone.

What is the SMILES notation for [4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone?

The canonical SMILES for [4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone is Cc1ncc2c(n1)N(CCN1CCN(C(=O)c3ccno3)CC1)CCC2Nc1cccc(Oc2cccc(Cl)c2)c1.

What is the InChIKey of [4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone?

The InChIKey is HTGWBDVVFOSBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O3/c1-21-32-20-26-27(35-23-5-3-7-25(19-23)40-24-6-2-4-22(31)18-24)9-11-37(29(26)34-21)15-12-36-13-16-38(17-14-36)30(39)28-8-10-33-41-28/h2-8,10,18-20,27,35H,9,11-17H2,1H3.

What are the key properties of [4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone?

[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 574.09 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 139973819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).