3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide

C30H34N6O3 — CID 86295250

IUPAC3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C30H34N6O3/c1-21-7-8-24(32-28(37)22-5-4-6-23(17-22)30(2,3)20-31)18-25(21)26-19-27(35-9-13-38-14-10-35)34-29(33-26)36-11-15-39-16-12-36/h4-8,17-19H,9-16H2,1-3H3,(H,32,37)
InChIKeyFEJAQUKVYQVYED-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.18
Rot. Bonds6

About 3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide (PubChem CID 86295250) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide
PubChem CID86295250
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C30H34N6O3/c1-21-7-8-24(32-28(37)22-5-4-6-23(17-22)30(2,3)20-31)18-25(21)26-19-27(35-9-13-38-14-10-35)34-29(33-26)36-11-15-39-16-12-36/h4-8,17-19H,9-16H2,1-3H3,(H,32,37)
InChIKeyFEJAQUKVYQVYED-UHFFFAOYSA-N
XLogP4.18
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide (CID 86295250) is 3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide?
The InChIKey is FEJAQUKVYQVYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-21-7-8-24(32-28(37)22-5-4-6-23(17-22)30(2,3)20-31)18-25(21)26-19-27(35-9-13-38-14-10-35)34-29(33-26)36-11-15-39-16-12-36/h4-8,17-19H,9-16H2,1-3H3,(H,32,37).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide?
3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide has a molecular weight of 526.64 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide is sourced from PubChem (CID 86295250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).