5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide

C29H36N6O3 — CID 86295252

IUPAC5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(C(C)(C)C)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C29H36N6O3/c1-20-5-6-23(31-27(36)21-15-22(19-30-18-21)29(2,3)4)16-24(20)25-17-26(34-7-11-37-12-8-34)33-28(32-25)35-9-13-38-14-10-35/h5-6,15-19H,7-14H2,1-4H3,(H,31,36)
InChIKeyLDTUEQNAYCVAAO-UHFFFAOYSA-N
MW516.65 g/mol
LogP4.07
Rot. Bonds5

About 5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide

5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide (PubChem CID 86295252) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide
PubChem CID86295252
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(C(C)(C)C)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C29H36N6O3/c1-20-5-6-23(31-27(36)21-15-22(19-30-18-21)29(2,3)4)16-24(20)25-17-26(34-7-11-37-12-8-34)33-28(32-25)35-9-13-38-14-10-35/h5-6,15-19H,7-14H2,1-4H3,(H,31,36)
InChIKeyLDTUEQNAYCVAAO-UHFFFAOYSA-N
XLogP4.07
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide (CID 86295252) is 5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide is Cc1ccc(NC(=O)c2cncc(C(C)(C)C)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide?
The InChIKey is LDTUEQNAYCVAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-20-5-6-23(31-27(36)21-15-22(19-30-18-21)29(2,3)4)16-24(20)25-17-26(34-7-11-37-12-8-34)33-28(32-25)35-9-13-38-14-10-35/h5-6,15-19H,7-14H2,1-4H3,(H,31,36).
What are the key properties of 5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide?
5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 86295252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).