N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide

C26H29ClN8O2 — CID 118578922

About N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide

N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide (PubChem CID 118578922) has the molecular formula C26H29ClN8O2 and a molecular weight of 521.03 g/mol. Its IUPAC name is N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide
• PubChem CID: 118578922
• Molecular Formula: C26H29ClN8O2
• Molecular Weight: 521.03 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cc(Cl)c4ccccn34)n2)c(OC)nc1N(C)CCN(C)C
• InChI: InChI=1S/C26H29ClN8O2/c1-6-23(36)29-19-16-20(25(37-5)32-24(19)34(4)14-13-33(2)3)31-26-28-11-10-18(30-26)22-15-17(27)21-9-7-8-12-35(21)22/h6-12,15-16H,1,13-14H2,2-5H3,(H,29,36)(H,28,30,31)
• InChIKey: ZIZJUEFRNLZDHH-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.03
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide (CID 118578922) is N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(Cl)c4ccccn34)n2)c(OC)nc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide?

The InChIKey is ZIZJUEFRNLZDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O2/c1-6-23(36)29-19-16-20(25(37-5)32-24(19)34(4)14-13-33(2)3)31-26-28-11-10-18(30-26)22-15-17(27)21-9-7-8-12-35(21)22/h6-12,15-16H,1,13-14H2,2-5H3,(H,29,36)(H,28,30,31).

What are the key properties of N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide?

N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide has a molecular weight of 521.03 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-chloroindolizin-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118578922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).