4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide

C31H35N7O3 — CID 25265731

IUPAC4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccnc(N3CCOCC3)n2)c(=O)n(C)n1
InChIInChI=1S/C31H35N7O3/c1-20-23(7-6-8-24(20)34-28(39)21-9-11-22(12-10-21)31(2,3)4)25-19-26(29(40)37(5)36-25)33-27-13-14-32-30(35-27)38-15-17-41-18-16-38/h6-14,19H,15-18H2,1-5H3,(H,34,39)(H,32,33,35)
InChIKeyWDGCSNCYTWFSOJ-UHFFFAOYSA-N
MW553.67 g/mol
LogP4.68
Rot. Bonds6

About 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide (PubChem CID 25265731) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
PubChem CID25265731
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Name4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccnc(N3CCOCC3)n2)c(=O)n(C)n1
InChIInChI=1S/C31H35N7O3/c1-20-23(7-6-8-24(20)34-28(39)21-9-11-22(12-10-21)31(2,3)4)25-19-26(29(40)37(5)36-25)33-27-13-14-32-30(35-27)38-15-17-41-18-16-38/h6-14,19H,15-18H2,1-5H3,(H,34,39)(H,32,33,35)
InChIKeyWDGCSNCYTWFSOJ-UHFFFAOYSA-N
XLogP4.68
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide
CID 150665501
7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one
CID 44553558
4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66894885
2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
CID 174709251
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895059
4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
CID 11714059
2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 698340
4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11851477
N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-tert-butylpyridine-2-carboxamide
CID 58728943
N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-morpholin-4-ylbenzamide
CID 72717788
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 126668115
3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide
CID 22594080

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide (CID 25265731) is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccnc(N3CCOCC3)n2)c(=O)n(C)n1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The InChIKey is WDGCSNCYTWFSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-20-23(7-6-8-24(20)34-28(39)21-9-11-22(12-10-21)31(2,3)4)25-19-26(29(40)37(5)36-25)33-27-13-14-32-30(35-27)38-15-17-41-18-16-38/h6-14,19H,15-18H2,1-5H3,(H,34,39)(H,32,33,35).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide has a molecular weight of 553.67 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 25265731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).