5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine

C26H29N7S — CID 10412503

IUPAC5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)s1
InChIInChI=1S/C26H29N7S/c1-19-24(34-26(27-2)29-19)23-12-13-28-25(31-23)30-21-8-10-22(11-9-21)33-16-14-32(15-17-33)18-20-6-4-3-5-7-20/h3-13H,14-18H2,1-2H3,(H,27,29)(H,28,30,31)
InChIKeyIVJHDSQPCKCYIW-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.02
Rot. Bonds7

About 5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine

5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine (PubChem CID 10412503) has the molecular formula C26H29N7S and a molecular weight of 471.63 g/mol. Its IUPAC name is 5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
PubChem CID10412503
Molecular FormulaC26H29N7S
Molecular Weight471.63 g/mol
Exact Mass471.22
IUPAC Name5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)s1
InChIInChI=1S/C26H29N7S/c1-19-24(34-26(27-2)29-19)23-12-13-28-25(31-23)30-21-8-10-22(11-9-21)33-16-14-32(15-17-33)18-20-6-4-3-5-7-20/h3-13H,14-18H2,1-2H3,(H,27,29)(H,28,30,31)
InChIKeyIVJHDSQPCKCYIW-UHFFFAOYSA-N
XLogP5.02
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine (CID 10412503) is 5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine is CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)s1.
What is the InChIKey of 5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The InChIKey is IVJHDSQPCKCYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7S/c1-19-24(34-26(27-2)29-19)23-12-13-28-25(31-23)30-21-8-10-22(11-9-21)33-16-14-32(15-17-33)18-20-6-4-3-5-7-20/h3-13H,14-18H2,1-2H3,(H,27,29)(H,28,30,31).
What are the key properties of 5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine has a molecular weight of 471.63 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 10412503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).