2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile

C15H17N7S — CID 127053793

IUPAC2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile
SMILESCN(C1NC(C#N)=CS1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H17N7S/c1-21(15-20-10(6-16)8-23-15)11-3-5-22(7-11)14-12-2-4-17-13(12)18-9-19-14/h2,4,8-9,11,15,20H,3,5,7H2,1H3,(H,17,18,19)/t11-,15?/m1/s1
InChIKeyZCYLZFOHMVLJNQ-ZRKZCGFPSA-N
MW327.42 g/mol
LogP1.45
Rot. Bonds3

About 2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile

2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile (PubChem CID 127053793) has the molecular formula C15H17N7S and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile
PubChem CID127053793
Molecular FormulaC15H17N7S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile
SMILESCN(C1NC(C#N)=CS1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H17N7S/c1-21(15-20-10(6-16)8-23-15)11-3-5-22(7-11)14-12-2-4-17-13(12)18-9-19-14/h2,4,8-9,11,15,20H,3,5,7H2,1H3,(H,17,18,19)/t11-,15?/m1/s1
InChIKeyZCYLZFOHMVLJNQ-ZRKZCGFPSA-N
XLogP1.45
TPSA83.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile (CID 127053793) is 2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile is CN(C1NC(C#N)=CS1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile?
The InChIKey is ZCYLZFOHMVLJNQ-ZRKZCGFPSA-N. The full InChI is InChI=1S/C15H17N7S/c1-21(15-20-10(6-16)8-23-15)11-3-5-22(7-11)14-12-2-4-17-13(12)18-9-19-14/h2,4,8-9,11,15,20H,3,5,7H2,1H3,(H,17,18,19)/t11-,15?/m1/s1.
What are the key properties of 2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile?
2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile has a molecular weight of 327.42 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2,3-dihydro-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 127053793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).