N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C27H30ClFN8O2 — CID 154584075

About N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 154584075) has the molecular formula C27H30ClFN8O2 and a molecular weight of 553.04 g/mol. Its IUPAC name is N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 154584075
• Molecular Formula: C27H30ClFN8O2
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.22
• IUPAC Name: N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4c(c3)c(Cl)cn4C)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H30ClFN8O2/c1-7-24(38)32-20-11-21(23(39-6)12-22(20)36(4)9-8-35(2)3)33-27-31-14-19(29)25(34-27)16-10-17-18(28)15-37(5)26(17)30-13-16/h7,10-15H,1,8-9H2,2-6H3,(H,32,38)(H,31,33,34)
• InChIKey: ZLFCMFZVALRVFO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	4.70
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-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 154584075) is N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4c(c3)c(Cl)cn4C)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is ZLFCMFZVALRVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN8O2/c1-7-24(38)32-20-11-21(23(39-6)12-22(20)36(4)9-8-35(2)3)33-27-31-14-19(29)25(34-27)16-10-17-18(28)15-37(5)26(17)30-13-16/h7,10-15H,1,8-9H2,2-6H3,(H,32,38)(H,31,33,34).

What are the key properties of N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 553.04 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 154584075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).