6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine

C29H30N8S — CID 127037316

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(C)CC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C29H30N8S/c1-19(33-28-15-26(34-20(2)35-28)23-7-8-25-27(14-23)38-18-32-25)21-5-4-6-22(13-21)24-16-30-29(31-17-24)37-11-9-36(3)10-12-37/h4-8,13-19H,9-12H2,1-3H3,(H,33,34,35)/t19-/m0/s1
InChIKeyHEQJQLCYFIYPDS-IBGZPJMESA-N
MW522.68 g/mol
LogP5.44
Rot. Bonds6

About 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 127037316) has the molecular formula C29H30N8S and a molecular weight of 522.68 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
PubChem CID127037316
Molecular FormulaC29H30N8S
Molecular Weight522.68 g/mol
Exact Mass522.23
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(C)CC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C29H30N8S/c1-19(33-28-15-26(34-20(2)35-28)23-7-8-25-27(14-23)38-18-32-25)21-5-4-6-22(13-21)24-16-30-29(31-17-24)37-11-9-36(3)10-12-37/h4-8,13-19H,9-12H2,1-3H3,(H,33,34,35)/t19-/m0/s1
InChIKeyHEQJQLCYFIYPDS-IBGZPJMESA-N
XLogP5.44
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine (CID 127037316) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(C)CC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is HEQJQLCYFIYPDS-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30N8S/c1-19(33-28-15-26(34-20(2)35-28)23-7-8-25-27(14-23)38-18-32-25)21-5-4-6-22(13-21)24-16-30-29(31-17-24)37-11-9-36(3)10-12-37/h4-8,13-19H,9-12H2,1-3H3,(H,33,34,35)/t19-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 522.68 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127037316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).