N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide

C30H32F2N8O2 — CID 142514440

IUPACN-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)c(C)cn4C)n2)c(OC(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C30H32F2N8O2/c1-7-27(41)35-23-14-24(26(42-29(31)32)15-25(23)39(5)11-10-38(3)4)37-30-34-9-8-22(36-30)19-12-20(16-33)28-21(13-19)18(2)17-40(28)6/h7-9,12-15,17,29H,1,10-11H2,2-6H3,(H,35,41)(H,34,36,37)
InChIKeyGIWKVLQVDCPHPH-UHFFFAOYSA-N
MW574.64 g/mol
LogP5.28
Rot. Bonds11

About N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide

N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide (PubChem CID 142514440) has the molecular formula C30H32F2N8O2 and a molecular weight of 574.64 g/mol. Its IUPAC name is N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
PubChem CID142514440
Molecular FormulaC30H32F2N8O2
Molecular Weight574.64 g/mol
Exact Mass574.26
IUPAC NameN-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)c(C)cn4C)n2)c(OC(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C30H32F2N8O2/c1-7-27(41)35-23-14-24(26(42-29(31)32)15-25(23)39(5)11-10-38(3)4)37-30-34-9-8-22(36-30)19-12-20(16-33)28-21(13-19)18(2)17-40(28)6/h7-9,12-15,17,29H,1,10-11H2,2-6H3,(H,35,41)(H,34,36,37)
InChIKeyGIWKVLQVDCPHPH-UHFFFAOYSA-N
XLogP5.28
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide with MolForge

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N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide (CID 142514440) is N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)c(C)cn4C)n2)c(OC(F)F)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?
The InChIKey is GIWKVLQVDCPHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N8O2/c1-7-27(41)35-23-14-24(26(42-29(31)32)15-25(23)39(5)11-10-38(3)4)37-30-34-9-8-22(36-30)19-12-20(16-33)28-21(13-19)18(2)17-40(28)6/h7-9,12-15,17,29H,1,10-11H2,2-6H3,(H,35,41)(H,34,36,37).
What are the key properties of N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?
N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide has a molecular weight of 574.64 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 142514440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).