6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide

C26H30N8O3 — CID 90463199

IUPAC6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(NCCO)n1
InChIInChI=1S/C26H30N8O3/c1-17-4-5-19(30-24(36)18-12-22(33-29-15-18)26(2,3)16-27)13-20(17)21-14-23(34-7-10-37-11-8-34)32-25(31-21)28-6-9-35/h4-5,12-15,35H,6-11H2,1-3H3,(H,30,36)(H,28,31,32)
InChIKeyBQRRDZAHRHTBKG-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.54
Rot. Bonds8

About 6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide

6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide (PubChem CID 90463199) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide
PubChem CID90463199
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(NCCO)n1
InChIInChI=1S/C26H30N8O3/c1-17-4-5-19(30-24(36)18-12-22(33-29-15-18)26(2,3)16-27)13-20(17)21-14-23(34-7-10-37-11-8-34)32-25(31-21)28-6-9-35/h4-5,12-15,35H,6-11H2,1-3H3,(H,30,36)(H,28,31,32)
InChIKeyBQRRDZAHRHTBKG-UHFFFAOYSA-N
XLogP2.54
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide?
The IUPAC name of 6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide (CID 90463199) is 6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide.
What is the SMILES notation for 6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide?
The canonical SMILES for 6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide is Cc1ccc(NC(=O)c2cnnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(NCCO)n1.
What is the InChIKey of 6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide?
The InChIKey is BQRRDZAHRHTBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-17-4-5-19(30-24(36)18-12-22(33-29-15-18)26(2,3)16-27)13-20(17)21-14-23(34-7-10-37-11-8-34)32-25(31-21)28-6-9-35/h4-5,12-15,35H,6-11H2,1-3H3,(H,30,36)(H,28,31,32).
What are the key properties of 6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide?
6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 90463199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).