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

C26H30N6O3 — CID 163291180

IUPAC2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C3CCCO3)n1)CN(C)CC2
InChIInChI=1S/C26H30N6O3/c1-32-10-9-16-13-23(34-2)21(12-17(16)15-32)30-26-28-14-19(24(27)33)25(31-26)29-20-7-4-3-6-18(20)22-8-5-11-35-22/h3-4,6-7,12-14,22H,5,8-11,15H2,1-2H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyFNDCWRIFVHQCFX-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.91
Rot. Bonds7

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

2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 163291180) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID163291180
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C3CCCO3)n1)CN(C)CC2
InChIInChI=1S/C26H30N6O3/c1-32-10-9-16-13-23(34-2)21(12-17(16)15-32)30-26-28-14-19(24(27)33)25(31-26)29-20-7-4-3-6-18(20)22-8-5-11-35-22/h3-4,6-7,12-14,22H,5,8-11,15H2,1-2H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyFNDCWRIFVHQCFX-UHFFFAOYSA-N
XLogP3.91
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

Hpk1-IN-3
CID 155883041
4-Anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 155883039
4-(2-Bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 155883040
US11180482, Example I-2
CID 134564617
Hpk1-IN-4
CID 155925915
WO2022098809, Example 4-1
CID 163291099
4-(2-tert-butylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291143
WO2022098809, Example 4-3
CID 163291165
4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291207
4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291232
4-[2-[(1S)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291249
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 163291258

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide (CID 163291180) is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C3CCCO3)n1)CN(C)CC2.
What is the InChIKey of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is FNDCWRIFVHQCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-32-10-9-16-13-23(34-2)21(12-17(16)15-32)30-26-28-14-19(24(27)33)25(31-26)29-20-7-4-3-6-18(20)22-8-5-11-35-22/h3-4,6-7,12-14,22H,5,8-11,15H2,1-2H3,(H2,27,33)(H2,28,29,30,31).
What are the key properties of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide?
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).