4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine

C31H35F2N5O4S2 — CID 58377248

IUPAC4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cccc(OC)c2F)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
InChIInChI=1S/C31H35F2N5O4S2/c1-4-6-27-37-29(22-7-5-8-26(41-2)28(22)33)30(43-27)24-11-14-34-31(36-24)35-20-9-10-25(23(32)19-20)42-21-12-15-38(16-13-21)17-18-44(3,39)40/h5,7-11,14,19,21H,4,6,12-13,15-18H2,1-3H3,(H,34,35,36)
InChIKeyLEQJSGNPIWBKEL-UHFFFAOYSA-N
MW643.78 g/mol
LogP6.14
Rot. Bonds12

About 4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine

4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine (PubChem CID 58377248) has the molecular formula C31H35F2N5O4S2 and a molecular weight of 643.78 g/mol. Its IUPAC name is 4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine
PubChem CID58377248
Molecular FormulaC31H35F2N5O4S2
Molecular Weight643.78 g/mol
Exact Mass643.21
IUPAC Name4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cccc(OC)c2F)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
InChIInChI=1S/C31H35F2N5O4S2/c1-4-6-27-37-29(22-7-5-8-26(41-2)28(22)33)30(43-27)24-11-14-34-31(36-24)35-20-9-10-25(23(32)19-20)42-21-12-15-38(16-13-21)17-18-44(3,39)40/h5,7-11,14,19,21H,4,6,12-13,15-18H2,1-3H3,(H,34,35,36)
InChIKeyLEQJSGNPIWBKEL-UHFFFAOYSA-N
XLogP6.14
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine with MolForge

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Related Compounds

6-Thiazolylquinazoline 2
CID 5329476
6-Thiazolylquinazoline 4
CID 5329478
N-(4-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9968856
(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739901
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
5-chloro-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145949636
5-chloro-2-N-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145955934
5-chloro-2-N-[4-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145956066
5-chloro-2-N-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145957117
2-[4-[[2-[4-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 145957160

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine (CID 58377248) is 4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine is CCCc1nc(-c2cccc(OC)c2F)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1.
What is the InChIKey of 4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine?
The InChIKey is LEQJSGNPIWBKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O4S2/c1-4-6-27-37-29(22-7-5-8-26(41-2)28(22)33)30(43-27)24-11-14-34-31(36-24)35-20-9-10-25(23(32)19-20)42-21-12-15-38(16-13-21)17-18-44(3,39)40/h5,7-11,14,19,21H,4,6,12-13,15-18H2,1-3H3,(H,34,35,36).
What are the key properties of 4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine?
4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine has a molecular weight of 643.78 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine is sourced from PubChem (CID 58377248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).