2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide

C22H21F3N6O2 — CID 163291197

IUPAC2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccc(F)c(F)c3F)n1)CN(C)CC2
InChIInChI=1S/C22H21F3N6O2/c1-31-6-5-11-8-17(33-2)16(7-12(11)10-31)29-22-27-9-13(20(26)32)21(30-22)28-15-4-3-14(23)18(24)19(15)25/h3-4,7-9H,5-6,10H2,1-2H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyAFOSYSHEILTHAE-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.48
Rot. Bonds6

About 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide

2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide (PubChem CID 163291197) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide
PubChem CID163291197
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccc(F)c(F)c3F)n1)CN(C)CC2
InChIInChI=1S/C22H21F3N6O2/c1-31-6-5-11-8-17(33-2)16(7-12(11)10-31)29-22-27-9-13(20(26)32)21(30-22)28-15-4-3-14(23)18(24)19(15)25/h3-4,7-9H,5-6,10H2,1-2H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyAFOSYSHEILTHAE-UHFFFAOYSA-N
XLogP3.48
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide (CID 163291197) is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccc(F)c(F)c3F)n1)CN(C)CC2.
What is the InChIKey of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide?
The InChIKey is AFOSYSHEILTHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-31-6-5-11-8-17(33-2)16(7-12(11)10-31)29-22-27-9-13(20(26)32)21(30-22)28-15-4-3-14(23)18(24)19(15)25/h3-4,7-9H,5-6,10H2,1-2H3,(H2,26,32)(H2,27,28,29,30).
What are the key properties of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide?
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2,3,4-trifluoroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 163291197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).