2-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]-1-pyrrolidin-1-ylethanone

C29H35ClN6O2 — CID 139973577

About 2-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]-1-pyrrolidin-1-ylethanone

2-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 139973577) has the molecular formula C29H35ClN6O2 and a molecular weight of 535.09 g/mol. Its IUPAC name is 2-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]-1-pyrrolidin-1-ylethanone
• PubChem CID: 139973577
• Molecular Formula: C29H35ClN6O2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.25
• IUPAC Name: 2-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]-1-pyrrolidin-1-ylethanone
• SMILES: Cc1ncc2c(n1)N(CCN(C)CC(=O)N1CCCC1)CCC2Nc1cccc(Oc2cccc(Cl)c2)c1
• InChI: InChI=1S/C29H35ClN6O2/c1-21-31-19-26-27(33-23-8-6-10-25(18-23)38-24-9-5-7-22(30)17-24)11-14-36(29(26)32-21)16-15-34(2)20-28(37)35-12-3-4-13-35/h5-10,17-19,27,33H,3-4,11-16,20H2,1-2H3
• InChIKey: LFKBQCOJOOAVFU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]-1-pyrrolidin-1-ylethanone (CID 139973577) is 2-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]-1-pyrrolidin-1-ylethanone.

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

The canonical SMILES for 2-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]-1-pyrrolidin-1-ylethanone is Cc1ncc2c(n1)N(CCN(C)CC(=O)N1CCCC1)CCC2Nc1cccc(Oc2cccc(Cl)c2)c1.

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

The InChIKey is LFKBQCOJOOAVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O2/c1-21-31-19-26-27(33-23-8-6-10-25(18-23)38-24-9-5-7-22(30)17-24)11-14-36(29(26)32-21)16-15-34(2)20-28(37)35-12-3-4-13-35/h5-10,17-19,27,33H,3-4,11-16,20H2,1-2H3.

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

2-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 535.09 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 139973577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).