(3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile

C34H34N10O2 — CID 158779191

IUPAC(3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile
SMILESN#CCC(c1ncc(-c2ncnc3[nH]ccc23)o1)C1CCCC1.N#CC[C@@H](c1ncc(-c2ncnc3[nH]ccc23)o1)C1CCCC1
InChIInChI=1S/2C17H17N5O/c2*18-7-5-12(11-3-1-2-4-11)17-20-9-14(23-17)15-13-6-8-19-16(13)22-10-21-15/h2*6,8-12H,1-5H2,(H,19,21,22)/t12-;/m1./s1
InChIKeyIQVWOTJHWVLOFI-UTONKHPSSA-N
MW614.71 g/mol
LogP7.60
Rot. Bonds8

About (3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile

(3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile (PubChem CID 158779191) has the molecular formula C34H34N10O2 and a molecular weight of 614.71 g/mol. Its IUPAC name is (3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile.

Molecular Properties

Compound Name(3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile
PubChem CID158779191
Molecular FormulaC34H34N10O2
Molecular Weight614.71 g/mol
Exact Mass614.29
IUPAC Name(3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile
SMILESN#CCC(c1ncc(-c2ncnc3[nH]ccc23)o1)C1CCCC1.N#CC[C@@H](c1ncc(-c2ncnc3[nH]ccc23)o1)C1CCCC1
InChIInChI=1S/2C17H17N5O/c2*18-7-5-12(11-3-1-2-4-11)17-20-9-14(23-17)15-13-6-8-19-16(13)22-10-21-15/h2*6,8-12H,1-5H2,(H,19,21,22)/t12-;/m1./s1
InChIKeyIQVWOTJHWVLOFI-UTONKHPSSA-N
XLogP7.60
TPSA182.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile?
The IUPAC name of (3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile (CID 158779191) is (3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile.
What is the SMILES notation for (3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile?
The canonical SMILES for (3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile is N#CCC(c1ncc(-c2ncnc3[nH]ccc23)o1)C1CCCC1.N#CC[C@@H](c1ncc(-c2ncnc3[nH]ccc23)o1)C1CCCC1.
What is the InChIKey of (3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile?
The InChIKey is IQVWOTJHWVLOFI-UTONKHPSSA-N. The full InChI is InChI=1S/2C17H17N5O/c2*18-7-5-12(11-3-1-2-4-11)17-20-9-14(23-17)15-13-6-8-19-16(13)22-10-21-15/h2*6,8-12H,1-5H2,(H,19,21,22)/t12-;/m1./s1.
What are the key properties of (3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile?
(3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile has a molecular weight of 614.71 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile is sourced from PubChem (CID 158779191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).