4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile

C24H26N8O — CID 134440349

IUPAC4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile
SMILESCc1nn(-c2cc(Nc3nn(C)c(-c4ccc(C#N)cc4)c3C)ncn2)c(C)c1C(C)(C)O
InChIInChI=1S/C24H26N8O/c1-14-22(18-9-7-17(12-25)8-10-18)31(6)30-23(14)28-19-11-20(27-13-26-19)32-16(3)21(15(2)29-32)24(4,5)33/h7-11,13,33H,1-6H3,(H,26,27,28,30)
InChIKeyRPDSTDDCSPSIIP-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.83
Rot. Bonds5

About 4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile

4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile (PubChem CID 134440349) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile
PubChem CID134440349
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile
SMILESCc1nn(-c2cc(Nc3nn(C)c(-c4ccc(C#N)cc4)c3C)ncn2)c(C)c1C(C)(C)O
InChIInChI=1S/C24H26N8O/c1-14-22(18-9-7-17(12-25)8-10-18)31(6)30-23(14)28-19-11-20(27-13-26-19)32-16(3)21(15(2)29-32)24(4,5)33/h7-11,13,33H,1-6H3,(H,26,27,28,30)
InChIKeyRPDSTDDCSPSIIP-UHFFFAOYSA-N
XLogP3.83
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile (CID 134440349) is 4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile is Cc1nn(-c2cc(Nc3nn(C)c(-c4ccc(C#N)cc4)c3C)ncn2)c(C)c1C(C)(C)O.
What is the InChIKey of 4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile?
The InChIKey is RPDSTDDCSPSIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O/c1-14-22(18-9-7-17(12-25)8-10-18)31(6)30-23(14)28-19-11-20(27-13-26-19)32-16(3)21(15(2)29-32)24(4,5)33/h7-11,13,33H,1-6H3,(H,26,27,28,30).
What are the key properties of 4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile?
4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile has a molecular weight of 442.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile is sourced from PubChem (CID 134440349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).