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

C27H29N5O3 — CID 90408886

IUPAC2-(2-cyanopropan-2-yl)-N-[3-(6-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C27H29N5O3/c1-18-5-6-21(31-25(33)19-7-8-29-24(14-19)27(2,3)17-28)15-22(18)20-13-23(26(34-4)30-16-20)32-9-11-35-12-10-32/h5-8,13-16H,9-12H2,1-4H3,(H,31,33)
InChIKeyRMODVQQXAZVOQC-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.35
Rot. Bonds6

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

2-(2-cyanopropan-2-yl)-N-[3-(6-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90408886) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-(6-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-(6-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90408886
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-(6-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C27H29N5O3/c1-18-5-6-21(31-25(33)19-7-8-29-24(14-19)27(2,3)17-28)15-22(18)20-13-23(26(34-4)30-16-20)32-9-11-35-12-10-32/h5-8,13-16H,9-12H2,1-4H3,(H,31,33)
InChIKeyRMODVQQXAZVOQC-UHFFFAOYSA-N
XLogP4.35
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.35
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-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-(6-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide (CID 90408886) is 2-(2-cyanopropan-2-yl)-N-[3-(6-methoxy-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-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-(6-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide is COc1ncc(-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-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is RMODVQQXAZVOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-18-5-6-21(31-25(33)19-7-8-29-24(14-19)27(2,3)17-28)15-22(18)20-13-23(26(34-4)30-16-20)32-9-11-35-12-10-32/h5-8,13-16H,9-12H2,1-4H3,(H,31,33).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-(6-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-(6-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.35, 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-(6-methoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90408886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).