2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C27H34N8O — CID 58431421

IUPAC2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC1(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C27H34N8O/c1-26(9-13-33(14-10-26)25(36)20-5-3-2-4-6-20)34-17-27(18-34,8-11-28)35-16-21(15-32-35)23-22-7-12-29-24(22)31-19-30-23/h7,12,15-16,19-20H,2-6,8-10,13-14,17-18H2,1H3,(H,29,30,31)
InChIKeyDLPLELNVVGUNFT-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.71
Rot. Bonds5

About 2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 58431421) has the molecular formula C27H34N8O and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID58431421
Molecular FormulaC27H34N8O
Molecular Weight486.62 g/mol
Exact Mass486.29
IUPAC Name2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC1(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C27H34N8O/c1-26(9-13-33(14-10-26)25(36)20-5-3-2-4-6-20)34-17-27(18-34,8-11-28)35-16-21(15-32-35)23-22-7-12-29-24(22)31-19-30-23/h7,12,15-16,19-20H,2-6,8-10,13-14,17-18H2,1H3,(H,29,30,31)
InChIKeyDLPLELNVVGUNFT-UHFFFAOYSA-N
XLogP3.71
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-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-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 58431421) is 2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-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-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC1(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of 2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is DLPLELNVVGUNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O/c1-26(9-13-33(14-10-26)25(36)20-5-3-2-4-6-20)34-17-27(18-34,8-11-28)35-16-21(15-32-35)23-22-7-12-29-24(22)31-19-30-23/h7,12,15-16,19-20H,2-6,8-10,13-14,17-18H2,1H3,(H,29,30,31).
What are the key properties of 2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 486.62 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).