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

C21H28N6O2 — CID 163291414

IUPAC4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(NC3CCCC3)n1)CN(C)CC2
InChIInChI=1S/C21H28N6O2/c1-27-8-7-13-10-18(29-2)17(9-14(13)12-27)25-21-23-11-16(19(22)28)20(26-21)24-15-5-3-4-6-15/h9-11,15H,3-8,12H2,1-2H3,(H2,22,28)(H2,23,24,25,26)
InChIKeyHYMTXHVSXJUIPT-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.67
Rot. Bonds6

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

4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291414) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291414
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(NC3CCCC3)n1)CN(C)CC2
InChIInChI=1S/C21H28N6O2/c1-27-8-7-13-10-18(29-2)17(9-14(13)12-27)25-21-23-11-16(19(22)28)20(26-21)24-15-5-3-4-6-15/h9-11,15H,3-8,12H2,1-2H3,(H2,22,28)(H2,23,24,25,26)
InChIKeyHYMTXHVSXJUIPT-UHFFFAOYSA-N
XLogP2.67
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]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
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide
CID 163291180
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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291414) is 4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(NC3CCCC3)n1)CN(C)CC2.
What is the InChIKey of 4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is HYMTXHVSXJUIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-27-8-7-13-10-18(29-2)17(9-14(13)12-27)25-21-23-11-16(19(22)28)20(26-21)24-15-5-3-4-6-15/h9-11,15H,3-8,12H2,1-2H3,(H2,22,28)(H2,23,24,25,26).
What are the key properties of 4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).