4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

C27H28FN7S — CID 155525177

IUPAC4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESFc1ccc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C27H28FN7S/c28-20-5-3-19(4-6-20)24-25(36-27(33-24)35-15-1-2-16-35)23-11-12-30-26(32-23)31-21-7-9-22(10-8-21)34-17-13-29-14-18-34/h3-12,29H,1-2,13-18H2,(H,30,31,32)
InChIKeyBOTWVGZGMDPRCO-UHFFFAOYSA-N
MW501.64 g/mol
LogP5.16
Rot. Bonds6

About 4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 155525177) has the molecular formula C27H28FN7S and a molecular weight of 501.64 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
PubChem CID155525177
Molecular FormulaC27H28FN7S
Molecular Weight501.64 g/mol
Exact Mass501.21
IUPAC Name4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESFc1ccc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C27H28FN7S/c28-20-5-3-19(4-6-20)24-25(36-27(33-24)35-15-1-2-16-35)23-11-12-30-26(32-23)31-21-7-9-22(10-8-21)34-17-13-29-14-18-34/h3-12,29H,1-2,13-18H2,(H,30,31,32)
InChIKeyBOTWVGZGMDPRCO-UHFFFAOYSA-N
XLogP5.16
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 55.16
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 4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (CID 155525177) is 4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is Fc1ccc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is BOTWVGZGMDPRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7S/c28-20-5-3-19(4-6-20)24-25(36-27(33-24)35-15-1-2-16-35)23-11-12-30-26(32-23)31-21-7-9-22(10-8-21)34-17-13-29-14-18-34/h3-12,29H,1-2,13-18H2,(H,30,31,32).
What are the key properties of 4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 501.64 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 155525177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).