4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide

C32H45N7O2 — CID 143997197

IUPAC4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide
SMILESCC1=C(Nc2cc(N3CCCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)nn(C)c2=O)C=CN(C2CCNCC2)C1
InChIInChI=1S/C32H45N7O2/c1-22-20-38(26-12-15-33-16-13-26)18-14-27(22)35-28-19-29(36-37(5)31(28)41)39-17-6-7-25(21-39)34-30(40)23-8-10-24(11-9-23)32(2,3)4/h8-11,14,18-19,25-26,33,35H,6-7,12-13,15-17,20-21H2,1-5H3,(H,34,40)
InChIKeyPHNGJRAJHWHHNA-UHFFFAOYSA-N
MW559.76 g/mol
LogP3.74
Rot. Bonds6

About 4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide

4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide (PubChem CID 143997197) has the molecular formula C32H45N7O2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide
PubChem CID143997197
Molecular FormulaC32H45N7O2
Molecular Weight559.76 g/mol
Exact Mass559.36
IUPAC Name4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide
SMILESCC1=C(Nc2cc(N3CCCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)nn(C)c2=O)C=CN(C2CCNCC2)C1
InChIInChI=1S/C32H45N7O2/c1-22-20-38(26-12-15-33-16-13-26)18-14-27(22)35-28-19-29(36-37(5)31(28)41)39-17-6-7-25(21-39)34-30(40)23-8-10-24(11-9-23)32(2,3)4/h8-11,14,18-19,25-26,33,35H,6-7,12-13,15-17,20-21H2,1-5H3,(H,34,40)
InChIKeyPHNGJRAJHWHHNA-UHFFFAOYSA-N
XLogP3.74
TPSA94.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.76
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide
CID 58540342
4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide
CID 67428510
N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide
CID 77290114
4-tert-butyl-N-[(3R)-1-[4-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
CID 25072763
4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide
CID 68592595
4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide
CID 77393917
N-[(3R)-1-[1-methyl-5-[[3-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-2-yl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 134355160
4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide
CID 75182990
4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide
CID 137315505
5-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118114831
5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118115154
5-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyridine-2-carboxamide
CID 118115182

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide (CID 143997197) is 4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide is CC1=C(Nc2cc(N3CCCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)nn(C)c2=O)C=CN(C2CCNCC2)C1.
What is the InChIKey of 4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide?
The InChIKey is PHNGJRAJHWHHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O2/c1-22-20-38(26-12-15-33-16-13-26)18-14-27(22)35-28-19-29(36-37(5)31(28)41)39-17-6-7-25(21-39)34-30(40)23-8-10-24(11-9-23)32(2,3)4/h8-11,14,18-19,25-26,33,35H,6-7,12-13,15-17,20-21H2,1-5H3,(H,34,40).
What are the key properties of 4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide?
4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide has a molecular weight of 559.76 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 143997197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).