N-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C31H35F3N8O3 — CID 121280192

IUPACN-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3nc(C4CC4)c4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H35F3N8O3/c1-7-27(43)36-22-15-23(26(45-6)16-25(22)41(4)13-12-40(2)3)37-30-35-17-21(31(32,33)34)29(38-30)42-24-11-10-19(44-5)14-20(24)28(39-42)18-8-9-18/h7,10-11,14-18H,1,8-9,12-13H2,2-6H3,(H,36,43)(H,35,37,38)
InChIKeySNZHDQDMZYTOOJ-UHFFFAOYSA-N
MW624.67 g/mol
LogP5.59
Rot. Bonds12

About N-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121280192) has the molecular formula C31H35F3N8O3 and a molecular weight of 624.67 g/mol. Its IUPAC name is N-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID121280192
Molecular FormulaC31H35F3N8O3
Molecular Weight624.67 g/mol
Exact Mass624.28
IUPAC NameN-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3nc(C4CC4)c4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H35F3N8O3/c1-7-27(43)36-22-15-23(26(45-6)16-25(22)41(4)13-12-40(2)3)37-30-35-17-21(31(32,33)34)29(38-30)42-24-11-10-19(44-5)14-20(24)28(39-42)18-8-9-18/h7,10-11,14-18H,1,8-9,12-13H2,2-6H3,(H,36,43)(H,35,37,38)
InChIKeySNZHDQDMZYTOOJ-UHFFFAOYSA-N
XLogP5.59
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.67
LogP ≤ 55.59
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-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 121280192) is N-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3nc(C4CC4)c4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is SNZHDQDMZYTOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O3/c1-7-27(43)36-22-15-23(26(45-6)16-25(22)41(4)13-12-40(2)3)37-30-35-17-21(31(32,33)34)29(38-30)42-24-11-10-19(44-5)14-20(24)28(39-42)18-8-9-18/h7,10-11,14-18H,1,8-9,12-13H2,2-6H3,(H,36,43)(H,35,37,38).
What are the key properties of N-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 624.67 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(3-cyclopropyl-5-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121280192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).