N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide

C15H19N7O2 — CID 175123540

IUPACN-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide
SMILESCC(C#N)NC(=O)C1CN(N(C)c2ncnc3[nH]ccc23)CCO1
InChIInChI=1S/C15H19N7O2/c1-10(7-16)20-15(23)12-8-22(5-6-24-12)21(2)14-11-3-4-17-13(11)18-9-19-14/h3-4,9-10,12H,5-6,8H2,1-2H3,(H,20,23)(H,17,18,19)
InChIKeyCHZLGCPAFNSBHS-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.04
Rot. Bonds4

About N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide

N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide (PubChem CID 175123540) has the molecular formula C15H19N7O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide
PubChem CID175123540
Molecular FormulaC15H19N7O2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC NameN-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide
SMILESCC(C#N)NC(=O)C1CN(N(C)c2ncnc3[nH]ccc23)CCO1
InChIInChI=1S/C15H19N7O2/c1-10(7-16)20-15(23)12-8-22(5-6-24-12)21(2)14-11-3-4-17-13(11)18-9-19-14/h3-4,9-10,12H,5-6,8H2,1-2H3,(H,20,23)(H,17,18,19)
InChIKeyCHZLGCPAFNSBHS-UHFFFAOYSA-N
XLogP0.04
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide?
The IUPAC name of N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide (CID 175123540) is N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide.
What is the SMILES notation for N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide?
The canonical SMILES for N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide is CC(C#N)NC(=O)C1CN(N(C)c2ncnc3[nH]ccc23)CCO1.
What is the InChIKey of N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide?
The InChIKey is CHZLGCPAFNSBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O2/c1-10(7-16)20-15(23)12-8-22(5-6-24-12)21(2)14-11-3-4-17-13(11)18-9-19-14/h3-4,9-10,12H,5-6,8H2,1-2H3,(H,20,23)(H,17,18,19).
What are the key properties of N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide?
N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide is sourced from PubChem (CID 175123540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).