5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide

C28H29N5O3 — CID 44571966

IUPAC5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C28H29N5O3/c1-19-7-8-22(31-26(34)20-5-4-6-21(15-20)28(2,3)18-29)16-24(19)27(35)32-23-9-10-25(30-17-23)33-11-13-36-14-12-33/h4-10,15-17H,11-14H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyHYBYDZJVHZYWKB-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.53
Rot. Bonds6

About 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide

5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide (PubChem CID 44571966) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
PubChem CID44571966
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C28H29N5O3/c1-19-7-8-22(31-26(34)20-5-4-6-21(15-20)28(2,3)18-29)16-24(19)27(35)32-23-9-10-25(30-17-23)33-11-13-36-14-12-33/h4-10,15-17H,11-14H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyHYBYDZJVHZYWKB-UHFFFAOYSA-N
XLogP4.53
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide?
The IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide (CID 44571966) is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide.
What is the SMILES notation for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide?
The canonical SMILES for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(N2CCOCC2)nc1.
What is the InChIKey of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide?
The InChIKey is HYBYDZJVHZYWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-19-7-8-22(31-26(34)20-5-4-6-21(15-20)28(2,3)18-29)16-24(19)27(35)32-23-9-10-25(30-17-23)33-11-13-36-14-12-33/h4-10,15-17H,11-14H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide?
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide has a molecular weight of 483.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide is sourced from PubChem (CID 44571966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).