N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide

C29H34ClFN8O2 — CID 118861208

About N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide

N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide (PubChem CID 118861208) has the molecular formula C29H34ClFN8O2 and a molecular weight of 581.10 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide
• PubChem CID: 118861208
• Molecular Formula: C29H34ClFN8O2
• Molecular Weight: 581.10 g/mol
• Exact Mass: 580.25
• IUPAC Name: N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4cc(F)ccc34)n2)c(OC(C)C)nc1N(C)CCN(C)C
• InChI: InChI=1S/C29H34ClFN8O2/c1-8-25(40)33-22-14-23(28(41-17(2)3)36-27(22)38(6)12-11-37(4)5)34-29-32-15-21(30)26(35-29)20-16-39(7)24-13-18(31)9-10-19(20)24/h8-10,13-17H,1,11-12H2,2-7H3,(H,33,40)(H,32,34,35)
• InChIKey: OVHLZOFQOSOLKU-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.10
LogP ≤ 5	5.48
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-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide (CID 118861208) is N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4cc(F)ccc34)n2)c(OC(C)C)nc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide?

The InChIKey is OVHLZOFQOSOLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN8O2/c1-8-25(40)33-22-14-23(28(41-17(2)3)36-27(22)38(6)12-11-37(4)5)34-29-32-15-21(30)26(35-29)20-16-39(7)24-13-18(31)9-10-19(20)24/h8-10,13-17H,1,11-12H2,2-7H3,(H,33,40)(H,32,34,35).

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

N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide has a molecular weight of 581.10 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118861208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).