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

C29H35F2N9O2 — CID 137437700

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

N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 137437700) has the molecular formula C29H35F2N9O2 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 137437700
• Molecular Formula: C29H35F2N9O2
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.29
• IUPAC Name: N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ccccc43)n2)c(OCC(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H35F2N9O2/c1-7-27(41)33-20-16-21(24(42-18-25(30)31)17-23(20)39(6)15-14-37(2)3)34-29-32-13-12-26(35-29)40-22-11-9-8-10-19(22)28(36-40)38(4)5/h7-13,16-17,25H,1,14-15,18H2,2-6H3,(H,33,41)(H,32,34,35)
• InChIKey: IMRQSPBBVRKWLM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.39
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-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 137437700) is N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ccccc43)n2)c(OCC(F)F)cc1N(C)CCN(C)C.

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

The InChIKey is IMRQSPBBVRKWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N9O2/c1-7-27(41)33-20-16-21(24(42-18-25(30)31)17-23(20)39(6)15-14-37(2)3)34-29-32-13-12-26(35-29)40-22-11-9-8-10-19(22)28(36-40)38(4)5/h7-13,16-17,25H,1,14-15,18H2,2-6H3,(H,33,41)(H,32,34,35).

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

N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 579.66 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 137437700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).