2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C28H30N6O3 — CID 90463577

IUPAC2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1
InChIInChI=1S/C28H30N6O3/c1-19-2-3-22(32-27(36)20-4-7-30-24(14-20)28(18-29)5-6-28)17-23(19)21-15-25(31-8-11-35)33-26(16-21)34-9-12-37-13-10-34/h2-4,7,14-17,35H,5-6,8-13H2,1H3,(H,31,33)(H,32,36)
InChIKeyUDCQMXLNHJMTMV-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.50
Rot. Bonds8

About 2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90463577) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90463577
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1
InChIInChI=1S/C28H30N6O3/c1-19-2-3-22(32-27(36)20-4-7-30-24(14-20)28(18-29)5-6-28)17-23(19)21-15-25(31-8-11-35)33-26(16-21)34-9-12-37-13-10-34/h2-4,7,14-17,35H,5-6,8-13H2,1H3,(H,31,33)(H,32,36)
InChIKeyUDCQMXLNHJMTMV-UHFFFAOYSA-N
XLogP3.50
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 90463577) is 2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1.
What is the InChIKey of 2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is UDCQMXLNHJMTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-19-2-3-22(32-27(36)20-4-7-30-24(14-20)28(18-29)5-6-28)17-23(19)21-15-25(31-8-11-35)33-26(16-21)34-9-12-37-13-10-34/h2-4,7,14-17,35H,5-6,8-13H2,1H3,(H,31,33)(H,32,36).
What are the key properties of 2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanocyclopropyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90463577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).