4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide

C33H37N7O4 — CID 25265439

IUPAC4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)O)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c(=O)n(C)n1
InChIInChI=1S/C33H37N7O4/c1-21-25(7-6-8-26(21)36-30(41)22-9-12-24(13-10-22)33(2,3)44)27-19-28(32(43)39(5)37-27)35-29-14-11-23(20-34-29)31(42)40-17-15-38(4)16-18-40/h6-14,19-20,44H,15-18H2,1-5H3,(H,34,35)(H,36,41)
InChIKeyADRZMHBBCMRDJH-UHFFFAOYSA-N
MW595.70 g/mol
LogP3.76
Rot. Bonds7

About 4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide

4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide (PubChem CID 25265439) has the molecular formula C33H37N7O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
PubChem CID25265439
Molecular FormulaC33H37N7O4
Molecular Weight595.70 g/mol
Exact Mass595.29
IUPAC Name4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)O)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c(=O)n(C)n1
InChIInChI=1S/C33H37N7O4/c1-21-25(7-6-8-26(21)36-30(41)22-9-12-24(13-10-22)33(2,3)44)27-19-28(32(43)39(5)37-27)35-29-14-11-23(20-34-29)31(42)40-17-15-38(4)16-18-40/h6-14,19-20,44H,15-18H2,1-5H3,(H,34,35)(H,36,41)
InChIKeyADRZMHBBCMRDJH-UHFFFAOYSA-N
XLogP3.76
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide (CID 25265439) is 4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c(=O)n(C)n1.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The InChIKey is ADRZMHBBCMRDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4/c1-21-25(7-6-8-26(21)36-30(41)22-9-12-24(13-10-22)33(2,3)44)27-19-28(32(43)39(5)37-27)35-29-14-11-23(20-34-29)31(42)40-17-15-38(4)16-18-40/h6-14,19-20,44H,15-18H2,1-5H3,(H,34,35)(H,36,41).
What are the key properties of 4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide has a molecular weight of 595.70 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 25265439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).