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

C28H34ClN9O2 — CID 118861322

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

N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide (PubChem CID 118861322) has the molecular formula C28H34ClN9O2 and a molecular weight of 564.09 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide
• PubChem CID: 118861322
• Molecular Formula: C28H34ClN9O2
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-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(-c3cnc4c(ccn4C)c3)n2)c(OC(C)C)nc1N(C)CCN(C)C
• InChI: InChI=1S/C28H34ClN9O2/c1-8-23(39)32-21-14-22(27(40-17(2)3)35-26(21)38(7)12-11-36(4)5)33-28-31-16-20(29)24(34-28)19-13-18-9-10-37(6)25(18)30-15-19/h8-10,13-17H,1,11-12H2,2-7H3,(H,32,39)(H,31,33,34)
• InChIKey: PLQQRQWKRUMSEF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(1-methylpyrrolo[2,3-b]pyridin-5-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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide (CID 118861322) is N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-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-(1-methylpyrrolo[2,3-b]pyridin-5-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-(1-methylpyrrolo[2,3-b]pyridin-5-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(-c3cnc4c(ccn4C)c3)n2)c(OC(C)C)nc1N(C)CCN(C)C.

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

The InChIKey is PLQQRQWKRUMSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN9O2/c1-8-23(39)32-21-14-22(27(40-17(2)3)35-26(21)38(7)12-11-36(4)5)33-28-31-16-20(29)24(34-28)19-13-18-9-10-37(6)25(18)30-15-19/h8-10,13-17H,1,11-12H2,2-7H3,(H,32,39)(H,31,33,34).

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

N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide has a molecular weight of 564.09 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118861322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).