6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine

C29H29N7S — CID 70977639

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccc(N4CCNCC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C29H29N7S/c1-19(33-28-16-26(34-20(2)35-28)23-6-8-25-27(15-23)37-18-32-25)21-4-3-5-22(14-21)24-7-9-29(31-17-24)36-12-10-30-11-13-36/h3-9,14-19,30H,10-13H2,1-2H3,(H,33,34,35)
InChIKeyGXIQTOFJWLRYOF-UHFFFAOYSA-N
MW507.67 g/mol
LogP5.71
Rot. Bonds6

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977639) has the molecular formula C29H29N7S and a molecular weight of 507.67 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977639
Molecular FormulaC29H29N7S
Molecular Weight507.67 g/mol
Exact Mass507.22
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccc(N4CCNCC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C29H29N7S/c1-19(33-28-16-26(34-20(2)35-28)23-6-8-25-27(15-23)37-18-32-25)21-4-3-5-22(14-21)24-7-9-29(31-17-24)36-12-10-30-11-13-36/h3-9,14-19,30H,10-13H2,1-2H3,(H,33,34,35)
InChIKeyGXIQTOFJWLRYOF-UHFFFAOYSA-N
XLogP5.71
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine (CID 70977639) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3ccc(N4CCNCC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is GXIQTOFJWLRYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7S/c1-19(33-28-16-26(34-20(2)35-28)23-6-8-25-27(15-23)37-18-32-25)21-4-3-5-22(14-21)24-7-9-29(31-17-24)36-12-10-30-11-13-36/h3-9,14-19,30H,10-13H2,1-2H3,(H,33,34,35).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 507.67 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).