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

C27H30N6O4 — CID 90456386

IUPAC2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)c(OCCO)nn1
InChIInChI=1S/C27H30N6O4/c1-18-4-5-20(30-25(35)19-6-7-29-24(14-19)27(2,3)17-28)15-21(18)22-16-23(33-8-11-36-12-9-33)26(32-31-22)37-13-10-34/h4-7,14-16,34H,8-13H2,1-3H3,(H,30,35)
InChIKeyNBNAULLPQAVJSW-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.11
Rot. Bonds8

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

2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90456386) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90456386
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)c(OCCO)nn1
InChIInChI=1S/C27H30N6O4/c1-18-4-5-20(30-25(35)19-6-7-29-24(14-19)27(2,3)17-28)15-21(18)22-16-23(33-8-11-36-12-9-33)26(32-31-22)37-13-10-34/h4-7,14-16,34H,8-13H2,1-3H3,(H,30,35)
InChIKeyNBNAULLPQAVJSW-UHFFFAOYSA-N
XLogP3.11
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 90456386) is 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)c(OCCO)nn1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is NBNAULLPQAVJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-18-4-5-20(30-25(35)19-6-7-29-24(14-19)27(2,3)17-28)15-21(18)22-16-23(33-8-11-36-12-9-33)26(32-31-22)37-13-10-34/h4-7,14-16,34H,8-13H2,1-3H3,(H,30,35).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90456386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).