2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C27H32N8O — CID 67390896

IUPAC2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CC3CCC(C2)N3C(=O)C2CCCC2)C1
InChIInChI=1S/C27H32N8O/c28-9-8-27(34-14-19(13-32-34)24-23-7-10-29-25(23)31-17-30-24)15-33(16-27)22-11-20-5-6-21(12-22)35(20)26(36)18-3-1-2-4-18/h7,10,13-14,17-18,20-22H,1-6,8,11-12,15-16H2,(H,29,30,31)
InChIKeyPRBOJCGIQKNJGO-UHFFFAOYSA-N
MW484.61 g/mol
LogP3.46
Rot. Bonds5

About 2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67390896) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67390896
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CC3CCC(C2)N3C(=O)C2CCCC2)C1
InChIInChI=1S/C27H32N8O/c28-9-8-27(34-14-19(13-32-34)24-23-7-10-29-25(23)31-17-30-24)15-33(16-27)22-11-20-5-6-21(12-22)35(20)26(36)18-3-1-2-4-18/h7,10,13-14,17-18,20-22H,1-6,8,11-12,15-16H2,(H,29,30,31)
InChIKeyPRBOJCGIQKNJGO-UHFFFAOYSA-N
XLogP3.46
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67390896) is 2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CC3CCC(C2)N3C(=O)C2CCCC2)C1.
What is the InChIKey of 2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is PRBOJCGIQKNJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c28-9-8-27(34-14-19(13-32-34)24-23-7-10-29-25(23)31-17-30-24)15-33(16-27)22-11-20-5-6-21(12-22)35(20)26(36)18-3-1-2-4-18/h7,10,13-14,17-18,20-22H,1-6,8,11-12,15-16H2,(H,29,30,31).
What are the key properties of 2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 484.61 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-(cyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67390896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).