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

C28H31N5O3 — CID 90410117

IUPAC2-(2-cyanopropan-2-yl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C28H31N5O3/c1-5-36-27-24(33-10-12-35-13-11-33)14-21(17-31-27)23-16-22(7-6-19(23)2)32-26(34)20-8-9-30-25(15-20)28(3,4)18-29/h6-9,14-17H,5,10-13H2,1-4H3,(H,32,34)
InChIKeyBPWZHHUEZAZOGP-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.74
Rot. Bonds7

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

2-(2-cyanopropan-2-yl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90410117) 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-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90410117
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C28H31N5O3/c1-5-36-27-24(33-10-12-35-13-11-33)14-21(17-31-27)23-16-22(7-6-19(23)2)32-26(34)20-8-9-30-25(15-20)28(3,4)18-29/h6-9,14-17H,5,10-13H2,1-4H3,(H,32,34)
InChIKeyBPWZHHUEZAZOGP-UHFFFAOYSA-N
XLogP4.74
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.74
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-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide (CID 90410117) is 2-(2-cyanopropan-2-yl)-N-[3-(6-ethoxy-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-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide is CCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is BPWZHHUEZAZOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-5-36-27-24(33-10-12-35-13-11-33)14-21(17-31-27)23-16-22(7-6-19(23)2)32-26(34)20-8-9-30-25(15-20)28(3,4)18-29/h6-9,14-17H,5,10-13H2,1-4H3,(H,32,34).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.74, 7 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-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90410117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).