N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C29H33F3N8O3 — CID 121280224

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3nc(C)c4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H33F3N8O3/c1-8-26(41)34-21-14-22(25(43-7)15-24(21)39(5)12-11-38(3)4)35-28-33-16-20(29(30,31)32)27(36-28)40-23-10-9-18(42-6)13-19(23)17(2)37-40/h8-10,13-16H,1,11-12H2,2-7H3,(H,34,41)(H,33,35,36)
InChIKeyWGNBSVFRMSVJOR-UHFFFAOYSA-N
MW598.63 g/mol
LogP5.03
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 121280224) has the molecular formula C29H33F3N8O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID121280224
Molecular FormulaC29H33F3N8O3
Molecular Weight598.63 g/mol
Exact Mass598.26
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3nc(C)c4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H33F3N8O3/c1-8-26(41)34-21-14-22(25(43-7)15-24(21)39(5)12-11-38(3)4)35-28-33-16-20(29(30,31)32)27(36-28)40-23-10-9-18(42-6)13-19(23)17(2)37-40/h8-10,13-16H,1,11-12H2,2-7H3,(H,34,41)(H,33,35,36)
InChIKeyWGNBSVFRMSVJOR-UHFFFAOYSA-N
XLogP5.03
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 121280224) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3nc(C)c4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is WGNBSVFRMSVJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O3/c1-8-26(41)34-21-14-22(25(43-7)15-24(21)39(5)12-11-38(3)4)35-28-33-16-20(29(30,31)32)27(36-28)40-23-10-9-18(42-6)13-19(23)17(2)37-40/h8-10,13-16H,1,11-12H2,2-7H3,(H,34,41)(H,33,35,36).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 598.63 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121280224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).