N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide

C19H22N6O — CID 71113042

IUPACN-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESN#CCCN(C(=O)c1cc(-c2ncnc3c2CCN3)c[nH]1)C1CCCC1
InChIInChI=1S/C19H22N6O/c20-7-3-9-25(14-4-1-2-5-14)19(26)16-10-13(11-22-16)17-15-6-8-21-18(15)24-12-23-17/h10-12,14,22H,1-6,8-9H2,(H,21,23,24)
InChIKeyQDHGLMPIQUXMOO-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.74
Rot. Bonds5

About N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide

N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 71113042) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID71113042
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC NameN-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESN#CCCN(C(=O)c1cc(-c2ncnc3c2CCN3)c[nH]1)C1CCCC1
InChIInChI=1S/C19H22N6O/c20-7-3-9-25(14-4-1-2-5-14)19(26)16-10-13(11-22-16)17-15-6-8-21-18(15)24-12-23-17/h10-12,14,22H,1-6,8-9H2,(H,21,23,24)
InChIKeyQDHGLMPIQUXMOO-UHFFFAOYSA-N
XLogP2.74
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (CID 71113042) is N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide is N#CCCN(C(=O)c1cc(-c2ncnc3c2CCN3)c[nH]1)C1CCCC1.
What is the InChIKey of N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is QDHGLMPIQUXMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c20-7-3-9-25(14-4-1-2-5-14)19(26)16-10-13(11-22-16)17-15-6-8-21-18(15)24-12-23-17/h10-12,14,22H,1-6,8-9H2,(H,21,23,24).
What are the key properties of N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 350.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71113042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).