1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol

C24H32N6O — CID 175375478

IUPAC1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol
SMILESCCCC(O)C1NCCc2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc21
InChIInChI=1S/C24H32N6O/c1-5-6-21(31)23-20-11-19(8-7-17(20)9-10-25-23)28-24-26-12-16(4)22(29-24)18-13-27-30(14-18)15(2)3/h7-8,11-15,21,23,25,31H,5-6,9-10H2,1-4H3,(H,26,28,29)
InChIKeyCQYIOLOEUOUHOX-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.32
Rot. Bonds7

About 1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol

1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol (PubChem CID 175375478) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol.

Molecular Properties

Compound Name1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol
PubChem CID175375478
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol
SMILESCCCC(O)C1NCCc2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc21
InChIInChI=1S/C24H32N6O/c1-5-6-21(31)23-20-11-19(8-7-17(20)9-10-25-23)28-24-26-12-16(4)22(29-24)18-13-27-30(14-18)15(2)3/h7-8,11-15,21,23,25,31H,5-6,9-10H2,1-4H3,(H,26,28,29)
InChIKeyCQYIOLOEUOUHOX-UHFFFAOYSA-N
XLogP4.32
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile
CID 175270255
2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 172822014
1-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 164621060
2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 165158084
1-cyclopropylsulfonyl-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydroindol-5-amine
CID 164612108
N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155747190
N-cyclopropyl-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167187670
2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]ethanol
CID 139600335
N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 167188081
N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]prop-2-enamide
CID 167188107
N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 167188123
N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155531460

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol?
The IUPAC name of 1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol (CID 175375478) is 1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol.
What is the SMILES notation for 1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol?
The canonical SMILES for 1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol is CCCC(O)C1NCCc2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc21.
What is the InChIKey of 1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol?
The InChIKey is CQYIOLOEUOUHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-5-6-21(31)23-20-11-19(8-7-17(20)9-10-25-23)28-24-26-12-16(4)22(29-24)18-13-27-30(14-18)15(2)3/h7-8,11-15,21,23,25,31H,5-6,9-10H2,1-4H3,(H,26,28,29).
What are the key properties of 1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol?
1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol has a molecular weight of 420.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol is sourced from PubChem (CID 175375478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).