3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile

C17H21N5O — CID 54592163

IUPAC3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile
SMILESC[C@@H]1CCC(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C17H21N5O/c1-11-3-4-12(15(23)5-7-18)9-14(11)22(2)17-13-6-8-19-16(13)20-10-21-17/h6,8,10-12,14H,3-5,9H2,1-2H3,(H,19,20,21)/t11-,12?,14?/m1/s1
InChIKeyDPFSOTYRUFYURL-LKSINWNRSA-N
MW311.39 g/mol
LogP2.68
Rot. Bonds4

About 3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile

3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile (PubChem CID 54592163) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile
PubChem CID54592163
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile
SMILESC[C@@H]1CCC(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C17H21N5O/c1-11-3-4-12(15(23)5-7-18)9-14(11)22(2)17-13-6-8-19-16(13)20-10-21-17/h6,8,10-12,14H,3-5,9H2,1-2H3,(H,19,20,21)/t11-,12?,14?/m1/s1
InChIKeyDPFSOTYRUFYURL-LKSINWNRSA-N
XLogP2.68
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile?
The IUPAC name of 3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile (CID 54592163) is 3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile is C[C@@H]1CCC(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of 3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile?
The InChIKey is DPFSOTYRUFYURL-LKSINWNRSA-N. The full InChI is InChI=1S/C17H21N5O/c1-11-3-4-12(15(23)5-7-18)9-14(11)22(2)17-13-6-8-19-16(13)20-10-21-17/h6,8,10-12,14H,3-5,9H2,1-2H3,(H,19,20,21)/t11-,12?,14?/m1/s1.
What are the key properties of 3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile?
3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile has a molecular weight of 311.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile is sourced from PubChem (CID 54592163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).