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

C23H27N7 — CID 175270255

IUPAC2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile
SMILESCc1cnc(Nc2ccc3c(c2)C(C(C)C#N)NCC3)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C23H27N7/c1-14(2)30-13-18(12-27-30)21-16(4)11-26-23(29-21)28-19-6-5-17-7-8-25-22(15(3)10-24)20(17)9-19/h5-6,9,11-15,22,25H,7-8H2,1-4H3,(H,26,28,29)
InChIKeyRKMKAFHHGQDJDQ-UHFFFAOYSA-N
MW401.52 g/mol
LogP4.32
Rot. Bonds5

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

2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile (PubChem CID 175270255) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile
PubChem CID175270255
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile
SMILESCc1cnc(Nc2ccc3c(c2)C(C(C)C#N)NCC3)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C23H27N7/c1-14(2)30-13-18(12-27-30)21-16(4)11-26-23(29-21)28-19-6-5-17-7-8-25-22(15(3)10-24)20(17)9-19/h5-6,9,11-15,22,25H,7-8H2,1-4H3,(H,26,28,29)
InChIKeyRKMKAFHHGQDJDQ-UHFFFAOYSA-N
XLogP4.32
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile?
The IUPAC name of 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) is 2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile.
What is the SMILES notation for 2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile?
The canonical SMILES for 2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile is Cc1cnc(Nc2ccc3c(c2)C(C(C)C#N)NCC3)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of 2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile?
The InChIKey is RKMKAFHHGQDJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-14(2)30-13-18(12-27-30)21-16(4)11-26-23(29-21)28-19-6-5-17-7-8-25-22(15(3)10-24)20(17)9-19/h5-6,9,11-15,22,25H,7-8H2,1-4H3,(H,26,28,29).
What are the key properties of 2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile?
2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile has a molecular weight of 401.52 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile is sourced from PubChem (CID 175270255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).