4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C23H24BrN7S — CID 91036521

IUPAC4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5scnc5c4)n3)cc2)CC1
InChIInChI=1S/C23H24BrN7S/c1-2-30-9-11-31(12-10-30)18-6-3-16(4-7-18)28-23-25-14-19(24)22(29-23)27-17-5-8-21-20(13-17)26-15-32-21/h3-8,13-15H,2,9-12H2,1H3,(H2,25,27,28,29)
InChIKeyVVCCSKGKBRBFTP-UHFFFAOYSA-N
MW510.47 g/mol
LogP5.48
Rot. Bonds6

About 4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 91036521) has the molecular formula C23H24BrN7S and a molecular weight of 510.47 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID91036521
Molecular FormulaC23H24BrN7S
Molecular Weight510.47 g/mol
Exact Mass509.10
IUPAC Name4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5scnc5c4)n3)cc2)CC1
InChIInChI=1S/C23H24BrN7S/c1-2-30-9-11-31(12-10-30)18-6-3-16(4-7-18)28-23-25-14-19(24)22(29-23)27-17-5-8-21-20(13-17)26-15-32-21/h3-8,13-15H,2,9-12H2,1H3,(H2,25,27,28,29)
InChIKeyVVCCSKGKBRBFTP-UHFFFAOYSA-N
XLogP5.48
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 142899054
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
5-bromo-4-N-(3-tert-butylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094133
5-chloro-2-N-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 131729555
4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one
CID 89048546
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 91527858
4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
CID 153407157
6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one
CID 46843695
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466261
N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 141299425

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 91036521) is 4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5scnc5c4)n3)cc2)CC1.
What is the InChIKey of 4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is VVCCSKGKBRBFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN7S/c1-2-30-9-11-31(12-10-30)18-6-3-16(4-7-18)28-23-25-14-19(24)22(29-23)27-17-5-8-21-20(13-17)26-15-32-21/h3-8,13-15H,2,9-12H2,1H3,(H2,25,27,28,29).
What are the key properties of 4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 510.47 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91036521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).