2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C28H31N5O4 — CID 90463552

IUPAC2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(OCCO)c(N2CCOCC2)c1
InChIInChI=1S/C28H31N5O4/c1-19-4-5-22(32-26(35)20-6-7-30-25(15-20)28(2,3)18-29)16-23(19)21-14-24(33-8-11-36-12-9-33)27(31-17-21)37-13-10-34/h4-7,14-17,34H,8-13H2,1-3H3,(H,32,35)
InChIKeyKFHDINCIMOZINU-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.71
Rot. Bonds8

About 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90463552) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90463552
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(OCCO)c(N2CCOCC2)c1
InChIInChI=1S/C28H31N5O4/c1-19-4-5-22(32-26(35)20-6-7-30-25(15-20)28(2,3)18-29)16-23(19)21-14-24(33-8-11-36-12-9-33)27(31-17-21)37-13-10-34/h4-7,14-17,34H,8-13H2,1-3H3,(H,32,35)
InChIKeyKFHDINCIMOZINU-UHFFFAOYSA-N
XLogP3.71
TPSA120.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 90463552) is 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(OCCO)c(N2CCOCC2)c1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is KFHDINCIMOZINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-19-4-5-22(32-26(35)20-6-7-30-25(15-20)28(2,3)18-29)16-23(19)21-14-24(33-8-11-36-12-9-33)27(31-17-21)37-13-10-34/h4-7,14-17,34H,8-13H2,1-3H3,(H,32,35).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90463552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).