4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

C27H29FN6O3S — CID 25217853

IUPAC4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCCNc1nc(-c2cc(OC)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)s1
InChIInChI=1S/C27H29FN6O3S/c1-4-29-27-33-24(17-13-19(35-2)16-20(14-17)36-3)25(38-27)22-7-8-30-26(32-22)31-18-5-6-23(21(28)15-18)34-9-11-37-12-10-34/h5-8,13-16H,4,9-12H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyDUQVOIMXIDWSJU-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.44
Rot. Bonds9

About 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 25217853) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID25217853
Molecular FormulaC27H29FN6O3S
Molecular Weight536.63 g/mol
Exact Mass536.20
IUPAC Name4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCCNc1nc(-c2cc(OC)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)s1
InChIInChI=1S/C27H29FN6O3S/c1-4-29-27-33-24(17-13-19(35-2)16-20(14-17)36-3)25(38-27)22-7-8-30-26(32-22)31-18-5-6-23(21(28)15-18)34-9-11-37-12-10-34/h5-8,13-16H,4,9-12H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyDUQVOIMXIDWSJU-UHFFFAOYSA-N
XLogP5.44
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 25217853) is 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is CCNc1nc(-c2cc(OC)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)s1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is DUQVOIMXIDWSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-4-29-27-33-24(17-13-19(35-2)16-20(14-17)36-3)25(38-27)22-7-8-30-26(32-22)31-18-5-6-23(21(28)15-18)34-9-11-37-12-10-34/h5-8,13-16H,4,9-12H2,1-3H3,(H,29,33)(H,30,31,32).
What are the key properties of 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 536.63 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 25217853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).