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

C18H18N8O — CID 78323832

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCn1cc(Nc2nccc(-c3cnc(N4CC[C@H](O)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C18H18N8O/c1-25-10-14(9-22-25)23-18-20-4-2-16(24-18)13-6-12(7-19)17(21-8-13)26-5-3-15(27)11-26/h2,4,6,8-10,15,27H,3,5,11H2,1H3,(H,20,23,24)/t15-/m0/s1
InChIKeyOTVZZVXDNOCJDI-HNNXBMFYSA-N
MW362.40 g/mol
LogP1.46
Rot. Bonds4

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

2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 78323832) has the molecular formula C18H18N8O and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID78323832
Molecular FormulaC18H18N8O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCn1cc(Nc2nccc(-c3cnc(N4CC[C@H](O)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C18H18N8O/c1-25-10-14(9-22-25)23-18-20-4-2-16(24-18)13-6-12(7-19)17(21-8-13)26-5-3-15(27)11-26/h2,4,6,8-10,15,27H,3,5,11H2,1H3,(H,20,23,24)/t15-/m0/s1
InChIKeyOTVZZVXDNOCJDI-HNNXBMFYSA-N
XLogP1.46
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 78323832) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile is Cn1cc(Nc2nccc(-c3cnc(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]pyridine-3-carbonitrile?
The InChIKey is OTVZZVXDNOCJDI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N8O/c1-25-10-14(9-22-25)23-18-20-4-2-16(24-18)13-6-12(7-19)17(21-8-13)26-5-3-15(27)11-26/h2,4,6,8-10,15,27H,3,5,11H2,1H3,(H,20,23,24)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 362.40 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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]pyridine-3-carbonitrile is sourced from PubChem (CID 78323832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).