1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

C22H28N6OS — CID 10002486

IUPAC1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(CC(C)O)CC4)cc3)n2)s1
InChIInChI=1S/C22H28N6OS/c1-15(29)14-27-10-12-28(13-11-27)19-6-4-18(5-7-19)25-22-23-9-8-20(26-22)21-16(2)24-17(3)30-21/h4-9,15,29H,10-14H2,1-3H3,(H,23,25,26)
InChIKeyXNAIROZOQQAQJL-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 10002486) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
PubChem CID10002486
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(CC(C)O)CC4)cc3)n2)s1
InChIInChI=1S/C22H28N6OS/c1-15(29)14-27-10-12-28(13-11-27)19-6-4-18(5-7-19)25-22-23-9-8-20(26-22)21-16(2)24-17(3)30-21/h4-9,15,29H,10-14H2,1-3H3,(H,23,25,26)
InChIKeyXNAIROZOQQAQJL-UHFFFAOYSA-N
XLogP3.46
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.46
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 1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol (CID 10002486) is 1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol is Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(CC(C)O)CC4)cc3)n2)s1.
What is the InChIKey of 1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is XNAIROZOQQAQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-15(29)14-27-10-12-28(13-11-27)19-6-4-18(5-7-19)25-22-23-9-8-20(26-22)21-16(2)24-17(3)30-21/h4-9,15,29H,10-14H2,1-3H3,(H,23,25,26).
What are the key properties of 1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 424.57 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 10002486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).