N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine

C30H35FN6O2S2 — CID 143774936

IUPACN-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCCNc1nc(-c2cccc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCSC)CC4)c(F)c3)n2)s1
InChIInChI=1S/C30H35FN6O2S2/c1-4-32-30-36-27(20-6-5-7-23(18-20)38-2)28(41-30)25-10-13-33-29(35-25)34-21-8-9-26(24(31)19-21)39-22-11-14-37(15-12-22)16-17-40-3/h5-10,13,18-19,22H,4,11-12,14-17H2,1-3H3,(H,32,36)(H,33,34,35)
InChIKeyTXRDARJUNYSHRZ-UHFFFAOYSA-N
MW594.78 g/mol
LogP6.80
Rot. Bonds12

About N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine

N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 143774936) has the molecular formula C30H35FN6O2S2 and a molecular weight of 594.78 g/mol. Its IUPAC name is N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine
PubChem CID143774936
Molecular FormulaC30H35FN6O2S2
Molecular Weight594.78 g/mol
Exact Mass594.22
IUPAC NameN-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCCNc1nc(-c2cccc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCSC)CC4)c(F)c3)n2)s1
InChIInChI=1S/C30H35FN6O2S2/c1-4-32-30-36-27(20-6-5-7-23(18-20)38-2)28(41-30)25-10-13-33-29(35-25)34-21-8-9-26(24(31)19-21)39-22-11-14-37(15-12-22)16-17-40-3/h5-10,13,18-19,22H,4,11-12,14-17H2,1-3H3,(H,32,36)(H,33,34,35)
InChIKeyTXRDARJUNYSHRZ-UHFFFAOYSA-N
XLogP6.80
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine with MolForge

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Related Compounds

(4-Ethoxy-phenyl)-(4-pyridin-3-yl-thiazol-2-yl)-amine
CID 869831
N-(3-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9925060
N-(4-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9968856
1-(3-Methoxyphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
CID 24824694
4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 118733468
2-(6-Ethoxy-2-phenyl-quinazolin-4-ylsulfanyl)-N-(5-methyl-thiazol-2-yl)-acetamide
CID 1164154
N-(2-methylsulfonylethyl)-4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]-1,3-thiazol-2-amine
CID 44372197
N-(2-methylsulfonylethyl)-4-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]anilino]quinazolin-6-yl]-1,3-thiazol-2-amine
CID 44372283
N-(4-(2-aminobenzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 44565580
N-(6-(2-fluorophenoxy)quinazolin-4-yl)-4-methylthiazol-2-amine
CID 45483614
N-(6-(4-fluorophenoxy)quinazolin-4-yl)-4-methylthiazol-2-amine
CID 45483615
5-(6-(2-ethoxyphenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-N-propylthiazol-2-amine
CID 52947470

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine (CID 143774936) is N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine is CCNc1nc(-c2cccc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCSC)CC4)c(F)c3)n2)s1.
What is the InChIKey of N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is TXRDARJUNYSHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O2S2/c1-4-32-30-36-27(20-6-5-7-23(18-20)38-2)28(41-30)25-10-13-33-29(35-25)34-21-8-9-26(24(31)19-21)39-22-11-14-37(15-12-22)16-17-40-3/h5-10,13,18-19,22H,4,11-12,14-17H2,1-3H3,(H,32,36)(H,33,34,35).
What are the key properties of N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine?
N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 594.78 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfanylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 143774936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).