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

C14H15N5S — CID 164513191

IUPAC2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole
SMILESc1csc(C[C@H]2CCN(c3ncnc4[nH]ccc34)C2)n1
InChIInChI=1S/C14H15N5S/c1-3-16-13-11(1)14(18-9-17-13)19-5-2-10(8-19)7-12-15-4-6-20-12/h1,3-4,6,9-10H,2,5,7-8H2,(H,16,17,18)/t10-/m1/s1
InChIKeyXUBYDFCDYPJZTA-SNVBAGLBSA-N
MW285.38 g/mol
LogP2.48
Rot. Bonds3

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

2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole (PubChem CID 164513191) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole
PubChem CID164513191
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole
SMILESc1csc(C[C@H]2CCN(c3ncnc4[nH]ccc34)C2)n1
InChIInChI=1S/C14H15N5S/c1-3-16-13-11(1)14(18-9-17-13)19-5-2-10(8-19)7-12-15-4-6-20-12/h1,3-4,6,9-10H,2,5,7-8H2,(H,16,17,18)/t10-/m1/s1
InChIKeyXUBYDFCDYPJZTA-SNVBAGLBSA-N
XLogP2.48
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole (CID 164513191) is 2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole is c1csc(C[C@H]2CCN(c3ncnc4[nH]ccc34)C2)n1.
What is the InChIKey of 2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole?
The InChIKey is XUBYDFCDYPJZTA-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15N5S/c1-3-16-13-11(1)14(18-9-17-13)19-5-2-10(8-19)7-12-15-4-6-20-12/h1,3-4,6,9-10H,2,5,7-8H2,(H,16,17,18)/t10-/m1/s1.
What are the key properties of 2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole?
2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole has a molecular weight of 285.38 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 164513191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).