N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene

C30H39BrF2N8O2 — CID 143664072

IUPACN'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene
SMILESC=C(C)C(C)(F)F.CC(=O)N1CCC(N(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)c2nc(C#N)ncc2Br)CC1
InChIInChI=1S/C25H31BrN8O2.C5H8F2/c1-18(35)33-9-7-21(8-10-33)34(24-22(26)16-28-23(15-27)29-24)30-25(36)20-5-3-19(4-6-20)17-32-13-11-31(2)12-14-32;1-4(2)5(3,6)7/h3-6,16,21H,7-14,17H2,1-2H3,(H,30,36);1H2,2-3H3
InChIKeyLXPOXRBNFQQVFP-UHFFFAOYSA-N
MW661.60 g/mol
LogP4.24
Rot. Bonds7

About N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene

N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene (PubChem CID 143664072) has the molecular formula C30H39BrF2N8O2 and a molecular weight of 661.60 g/mol. Its IUPAC name is N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene.

Molecular Properties

Compound NameN'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene
PubChem CID143664072
Molecular FormulaC30H39BrF2N8O2
Molecular Weight661.60 g/mol
Exact Mass660.23
IUPAC NameN'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene
SMILESC=C(C)C(C)(F)F.CC(=O)N1CCC(N(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)c2nc(C#N)ncc2Br)CC1
InChIInChI=1S/C25H31BrN8O2.C5H8F2/c1-18(35)33-9-7-21(8-10-33)34(24-22(26)16-28-23(15-27)29-24)30-25(36)20-5-3-19(4-6-20)17-32-13-11-31(2)12-14-32;1-4(2)5(3,6)7/h3-6,16,21H,7-14,17H2,1-2H3,(H,30,36);1H2,2-3H3
InChIKeyLXPOXRBNFQQVFP-UHFFFAOYSA-N
XLogP4.24
TPSA108.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene?
The IUPAC name of N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene (CID 143664072) is N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene.
What is the SMILES notation for N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene?
The canonical SMILES for N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene is C=C(C)C(C)(F)F.CC(=O)N1CCC(N(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)c2nc(C#N)ncc2Br)CC1.
What is the InChIKey of N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene?
The InChIKey is LXPOXRBNFQQVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN8O2.C5H8F2/c1-18(35)33-9-7-21(8-10-33)34(24-22(26)16-28-23(15-27)29-24)30-25(36)20-5-3-19(4-6-20)17-32-13-11-31(2)12-14-32;1-4(2)5(3,6)7/h3-6,16,21H,7-14,17H2,1-2H3,(H,30,36);1H2,2-3H3.
What are the key properties of N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene?
N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene has a molecular weight of 661.60 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene is sourced from PubChem (CID 143664072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).