4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine

C25H27FN8S — CID 135220341

IUPAC4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
SMILESCC(C)c1nc(-c2ccc(F)c(N)c2)c(-c2ccnc(Nc3ccc(N4CCNCC4)nc3)n2)s1
InChIInChI=1S/C25H27FN8S/c1-15(2)24-33-22(16-3-5-18(26)19(27)13-16)23(35-24)20-7-8-29-25(32-20)31-17-4-6-21(30-14-17)34-11-9-28-10-12-34/h3-8,13-15,28H,9-12,27H2,1-2H3,(H,29,31,32)
InChIKeyXSHIPONMLQYJSQ-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.66
Rot. Bonds6

About 4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine

4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine (PubChem CID 135220341) has the molecular formula C25H27FN8S and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
PubChem CID135220341
Molecular FormulaC25H27FN8S
Molecular Weight490.61 g/mol
Exact Mass490.21
IUPAC Name4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
SMILESCC(C)c1nc(-c2ccc(F)c(N)c2)c(-c2ccnc(Nc3ccc(N4CCNCC4)nc3)n2)s1
InChIInChI=1S/C25H27FN8S/c1-15(2)24-33-22(16-3-5-18(26)19(27)13-16)23(35-24)20-7-8-29-25(32-20)31-17-4-6-21(30-14-17)34-11-9-28-10-12-34/h3-8,13-15,28H,9-12,27H2,1-2H3,(H,29,31,32)
InChIKeyXSHIPONMLQYJSQ-UHFFFAOYSA-N
XLogP4.66
TPSA104.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine (CID 135220341) is 4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine is CC(C)c1nc(-c2ccc(F)c(N)c2)c(-c2ccnc(Nc3ccc(N4CCNCC4)nc3)n2)s1.
What is the InChIKey of 4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is XSHIPONMLQYJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8S/c1-15(2)24-33-22(16-3-5-18(26)19(27)13-16)23(35-24)20-7-8-29-25(32-20)31-17-4-6-21(30-14-17)34-11-9-28-10-12-34/h3-8,13-15,28H,9-12,27H2,1-2H3,(H,29,31,32).
What are the key properties of 4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 490.61 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 135220341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).