2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile

C19H19N7O — CID 66693385

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESCn1cc(Nc2nccc(-c3ccc(N4CC[C@H](O)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C19H19N7O/c1-25-11-15(10-22-25)23-19-21-6-4-17(24-19)13-2-3-18(14(8-13)9-20)26-7-5-16(27)12-26/h2-4,6,8,10-11,16,27H,5,7,12H2,1H3,(H,21,23,24)/t16-/m0/s1
InChIKeyFTRUCIDFCFXYAU-INIZCTEOSA-N
MW361.41 g/mol
LogP2.06
Rot. Bonds4

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile

2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile (PubChem CID 66693385) has the molecular formula C19H19N7O and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile
PubChem CID66693385
Molecular FormulaC19H19N7O
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESCn1cc(Nc2nccc(-c3ccc(N4CC[C@H](O)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C19H19N7O/c1-25-11-15(10-22-25)23-19-21-6-4-17(24-19)13-2-3-18(14(8-13)9-20)26-7-5-16(27)12-26/h2-4,6,8,10-11,16,27H,5,7,12H2,1H3,(H,21,23,24)/t16-/m0/s1
InChIKeyFTRUCIDFCFXYAU-INIZCTEOSA-N
XLogP2.06
TPSA102.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile (CID 66693385) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile is Cn1cc(Nc2nccc(-c3ccc(N4CC[C@H](O)C4)c(C#N)c3)n2)cn1.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is FTRUCIDFCFXYAU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N7O/c1-25-11-15(10-22-25)23-19-21-6-4-17(24-19)13-2-3-18(14(8-13)9-20)26-7-5-16(27)12-26/h2-4,6,8,10-11,16,27H,5,7,12H2,1H3,(H,21,23,24)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile?
2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 361.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 66693385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).