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

C28H34F2N10O2 — CID 137437253

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

N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide (PubChem CID 137437253) has the molecular formula C28H34F2N10O2 and a molecular weight of 580.64 g/mol. Its IUPAC name is N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide
• PubChem CID: 137437253
• Molecular Formula: C28H34F2N10O2
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.28
• IUPAC Name: N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ccccc43)n2)c(OCC(F)F)nc1N(C)CCN(C)C
• InChI: InChI=1S/C28H34F2N10O2/c1-7-24(41)32-19-16-20(27(42-17-22(29)30)35-26(19)39(6)15-14-37(2)3)33-28-31-13-12-23(34-28)40-21-11-9-8-10-18(21)25(36-40)38(4)5/h7-13,16,22H,1,14-15,17H2,2-6H3,(H,32,41)(H,31,33,34)
• InChIKey: WPPZLFXVSLYMMM-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 116.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide (CID 137437253) is N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide.

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

The canonical SMILES for N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ccccc43)n2)c(OCC(F)F)nc1N(C)CCN(C)C.

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

The InChIKey is WPPZLFXVSLYMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N10O2/c1-7-24(41)32-19-16-20(27(42-17-22(29)30)35-26(19)39(6)15-14-37(2)3)33-28-31-13-12-23(34-28)40-21-11-9-8-10-18(21)25(36-40)38(4)5/h7-13,16,22H,1,14-15,17H2,2-6H3,(H,32,41)(H,31,33,34).

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

N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide has a molecular weight of 580.64 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 137437253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).