4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

C23H21FN6OS — CID 155528867

IUPAC4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIInChI=1S/C23H21FN6OS/c24-16-3-1-15(2-4-16)20-21(32-22(25)29-20)19-9-10-26-23(28-19)27-17-5-7-18(8-6-17)30-11-13-31-14-12-30/h1-10H,11-14H2,(H2,25,29)(H,26,27,28)
InChIKeyOAIYZWZQCIKJJL-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.57
Rot. Bonds5

About 4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 155528867) has the molecular formula C23H21FN6OS and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID155528867
Molecular FormulaC23H21FN6OS
Molecular Weight448.53 g/mol
Exact Mass448.15
IUPAC Name4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIInChI=1S/C23H21FN6OS/c24-16-3-1-15(2-4-16)20-21(32-22(25)29-20)19-9-10-26-23(28-19)27-17-5-7-18(8-6-17)30-11-13-31-14-12-30/h1-10H,11-14H2,(H2,25,29)(H,26,27,28)
InChIKeyOAIYZWZQCIKJJL-UHFFFAOYSA-N
XLogP4.57
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.57
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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Related Compounds

Cyc-116
CID 6420138
4-(2,4-Dimethylthiazol-5-yl)-N-(4-morpholinophenyl)pyrimidin-2-amine
CID 10248401
CDK Inhibitor, 9
CID 11510921
2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927672
2,6-Bis(Fluoranyl)-N-[3-[5-[2-[(3-Methylsulfonylphenyl)amino]pyrimidin-4-Yl]-2-Morpholin-4-Yl-1,3-Thiazol-4-Yl]phenyl]benzenesulfonamide
CID 91971264
4-(4-Fluorophenyl)-2-(1-methylpiperidin-4-yl)-5-(2-(1-(S)-Phenylethyl)amino-4-pyridinyl)thiazole
CID 10390073
2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 56663136
B-Raf IN 18
CID 56673516
2-[4-[4-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
CID 10251020
[4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-[4-methyl-3-(morpholine-4-sulfonyl)-phenyl]-amine
CID 11640878
4-{4-(4-Fluoro-phenyl)-5-[2-((S)-1-phenyl-ethylamino)-pyridin-4-yl]-thiazol-2-yl}-1-methyl-piperidin-4-ol
CID 44345639
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 155528867) is 4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1.
What is the InChIKey of 4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is OAIYZWZQCIKJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6OS/c24-16-3-1-15(2-4-16)20-21(32-22(25)29-20)19-9-10-26-23(28-19)27-17-5-7-18(8-6-17)30-11-13-31-14-12-30/h1-10H,11-14H2,(H2,25,29)(H,26,27,28).
What are the key properties of 4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 448.53 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 155528867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).