N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide

C27H31N5O6S — CID 90461566

IUPACN-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(S(C)(=O)=O)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C27H31N5O6S/c1-18-3-4-20(29-26(33)19-5-8-28-25(15-19)39(2,34)35)16-22(18)23-17-24(32-9-13-37-14-10-32)27(31-30-23)38-21-6-11-36-12-7-21/h3-5,8,15-17,21H,6-7,9-14H2,1-2H3,(H,29,33)
InChIKeyUEPHFBVVASDYFP-UHFFFAOYSA-N
MW553.64 g/mol
LogP2.90
Rot. Bonds7

About N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide

N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide (PubChem CID 90461566) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide
PubChem CID90461566
Molecular FormulaC27H31N5O6S
Molecular Weight553.64 g/mol
Exact Mass553.20
IUPAC NameN-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(S(C)(=O)=O)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C27H31N5O6S/c1-18-3-4-20(29-26(33)19-5-8-28-25(15-19)39(2,34)35)16-22(18)23-17-24(32-9-13-37-14-10-32)27(31-30-23)38-21-6-11-36-12-7-21/h3-5,8,15-17,21H,6-7,9-14H2,1-2H3,(H,29,33)
InChIKeyUEPHFBVVASDYFP-UHFFFAOYSA-N
XLogP2.90
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide (CID 90461566) is N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(S(C)(=O)=O)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1.
What is the InChIKey of N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide?
The InChIKey is UEPHFBVVASDYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-18-3-4-20(29-26(33)19-5-8-28-25(15-19)39(2,34)35)16-22(18)23-17-24(32-9-13-37-14-10-32)27(31-30-23)38-21-6-11-36-12-7-21/h3-5,8,15-17,21H,6-7,9-14H2,1-2H3,(H,29,33).
What are the key properties of N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide?
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide has a molecular weight of 553.64 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-2-methylsulfonylpyridine-4-carboxamide is sourced from PubChem (CID 90461566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).