2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide

C17H24N6O — CID 170367217

IUPAC2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide
SMILESCCN(C[C@H](C)CCN(C)c1ncnc2[nH]ccc12)C(=O)CC#N
InChIInChI=1S/C17H24N6O/c1-4-23(15(24)5-8-18)11-13(2)7-10-22(3)17-14-6-9-19-16(14)20-12-21-17/h6,9,12-13H,4-5,7,10-11H2,1-3H3,(H,19,20,21)/t13-/m1/s1
InChIKeyWOWCYLXABXLEJO-CYBMUJFWSA-N
MW328.42 g/mol
LogP2.18
Rot. Bonds8

About 2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide

2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide (PubChem CID 170367217) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide
PubChem CID170367217
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide
SMILESCCN(C[C@H](C)CCN(C)c1ncnc2[nH]ccc12)C(=O)CC#N
InChIInChI=1S/C17H24N6O/c1-4-23(15(24)5-8-18)11-13(2)7-10-22(3)17-14-6-9-19-16(14)20-12-21-17/h6,9,12-13H,4-5,7,10-11H2,1-3H3,(H,19,20,21)/t13-/m1/s1
InChIKeyWOWCYLXABXLEJO-CYBMUJFWSA-N
XLogP2.18
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide?
The IUPAC name of 2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide (CID 170367217) is 2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide.
What is the SMILES notation for 2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide?
The canonical SMILES for 2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide is CCN(C[C@H](C)CCN(C)c1ncnc2[nH]ccc12)C(=O)CC#N.
What is the InChIKey of 2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide?
The InChIKey is WOWCYLXABXLEJO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N6O/c1-4-23(15(24)5-8-18)11-13(2)7-10-22(3)17-14-6-9-19-16(14)20-12-21-17/h6,9,12-13H,4-5,7,10-11H2,1-3H3,(H,19,20,21)/t13-/m1/s1.
What are the key properties of 2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide?
2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide has a molecular weight of 328.42 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-ethyl-N-[(2R)-2-methyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]acetamide is sourced from PubChem (CID 170367217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).