4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one

C28H32BrN7O3S — CID 145171655

IUPAC4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one
SMILESCNC(=O)c1ccc(-c2cnc(N3CCN(C(C)=O)CC3)nc2)cc1N.O=C1CSc2c(CBr)cccc2CN1
InChIInChI=1S/C18H22N6O2.C10H10BrNOS/c1-12(25)23-5-7-24(8-6-23)18-21-10-14(11-22-18)13-3-4-15(16(19)9-13)17(26)20-2;11-4-7-2-1-3-8-5-12-9(13)6-14-10(7)8/h3-4,9-11H,5-8,19H2,1-2H3,(H,20,26);1-3H,4-6H2,(H,12,13)
InChIKeyLHZMXXLYMXAPLW-UHFFFAOYSA-N
MW626.58 g/mol
LogP3.06
Rot. Bonds4

About 4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one

4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one (PubChem CID 145171655) has the molecular formula C28H32BrN7O3S and a molecular weight of 626.58 g/mol. Its IUPAC name is 4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one.

Molecular Properties

Compound Name4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one
PubChem CID145171655
Molecular FormulaC28H32BrN7O3S
Molecular Weight626.58 g/mol
Exact Mass625.15
IUPAC Name4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one
SMILESCNC(=O)c1ccc(-c2cnc(N3CCN(C(C)=O)CC3)nc2)cc1N.O=C1CSc2c(CBr)cccc2CN1
InChIInChI=1S/C18H22N6O2.C10H10BrNOS/c1-12(25)23-5-7-24(8-6-23)18-21-10-14(11-22-18)13-3-4-15(16(19)9-13)17(26)20-2;11-4-7-2-1-3-8-5-12-9(13)6-14-10(7)8/h3-4,9-11H,5-8,19H2,1-2H3,(H,20,26);1-3H,4-6H2,(H,12,13)
InChIKeyLHZMXXLYMXAPLW-UHFFFAOYSA-N
XLogP3.06
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.58
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one?
The IUPAC name of 4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one (CID 145171655) is 4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one.
What is the SMILES notation for 4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one?
The canonical SMILES for 4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one is CNC(=O)c1ccc(-c2cnc(N3CCN(C(C)=O)CC3)nc2)cc1N.O=C1CSc2c(CBr)cccc2CN1.
What is the InChIKey of 4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one?
The InChIKey is LHZMXXLYMXAPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.C10H10BrNOS/c1-12(25)23-5-7-24(8-6-23)18-21-10-14(11-22-18)13-3-4-15(16(19)9-13)17(26)20-2;11-4-7-2-1-3-8-5-12-9(13)6-14-10(7)8/h3-4,9-11H,5-8,19H2,1-2H3,(H,20,26);1-3H,4-6H2,(H,12,13).
What are the key properties of 4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one?
4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one has a molecular weight of 626.58 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one is sourced from PubChem (CID 145171655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).