2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide

C28H31N5O3 — CID 90408287

IUPAC2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCCn1cc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc(N2CCOCC2)c1=O
InChIInChI=1S/C28H31N5O3/c1-5-32-17-21(14-24(27(32)35)33-10-12-36-13-11-33)23-16-22(7-6-19(23)2)31-26(34)20-8-9-30-25(15-20)28(3,4)18-29/h6-9,14-17H,5,10-13H2,1-4H3,(H,31,34)
InChIKeyUJDISZKLADRITJ-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.13
Rot. Bonds6

About 2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90408287) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90408287
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCCn1cc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc(N2CCOCC2)c1=O
InChIInChI=1S/C28H31N5O3/c1-5-32-17-21(14-24(27(32)35)33-10-12-36-13-11-33)23-16-22(7-6-19(23)2)31-26(34)20-8-9-30-25(15-20)28(3,4)18-29/h6-9,14-17H,5,10-13H2,1-4H3,(H,31,34)
InChIKeyUJDISZKLADRITJ-UHFFFAOYSA-N
XLogP4.13
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide (CID 90408287) is 2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide is CCn1cc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc(N2CCOCC2)c1=O.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is UJDISZKLADRITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-5-32-17-21(14-24(27(32)35)33-10-12-36-13-11-33)23-16-22(7-6-19(23)2)31-26(34)20-8-9-30-25(15-20)28(3,4)18-29/h6-9,14-17H,5,10-13H2,1-4H3,(H,31,34).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90408287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).