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

C32H38FN5O4S2 — CID 58377300

IUPACN-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
InChIInChI=1S/C32H38FN5O4S2/c1-5-6-29-37-30(22-17-21(2)18-25(19-22)41-3)31(43-29)27-9-12-34-32(36-27)35-23-7-8-28(26(33)20-23)42-24-10-13-38(14-11-24)15-16-44(4,39)40/h7-9,12,17-20,24H,5-6,10-11,13-16H2,1-4H3,(H,34,35,36)
InChIKeyPWTORKAEIVGBSX-UHFFFAOYSA-N
MW639.82 g/mol
LogP6.31
Rot. Bonds12

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

N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58377300) has the molecular formula C32H38FN5O4S2 and a molecular weight of 639.82 g/mol. Its IUPAC name is N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID58377300
Molecular FormulaC32H38FN5O4S2
Molecular Weight639.82 g/mol
Exact Mass639.23
IUPAC NameN-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
InChIInChI=1S/C32H38FN5O4S2/c1-5-6-29-37-30(22-17-21(2)18-25(19-22)41-3)31(43-29)27-9-12-34-32(36-27)35-23-7-8-28(26(33)20-23)42-24-10-13-38(14-11-24)15-16-44(4,39)40/h7-9,12,17-20,24H,5-6,10-11,13-16H2,1-4H3,(H,34,35,36)
InChIKeyPWTORKAEIVGBSX-UHFFFAOYSA-N
XLogP6.31
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]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-[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-[(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
5-chloro-2-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145958534
4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145966577

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58377300) is N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine is CCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1.
What is the InChIKey of N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is PWTORKAEIVGBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O4S2/c1-5-6-29-37-30(22-17-21(2)18-25(19-22)41-3)31(43-29)27-9-12-34-32(36-27)35-23-7-8-28(26(33)20-23)42-24-10-13-38(14-11-24)15-16-44(4,39)40/h7-9,12,17-20,24H,5-6,10-11,13-16H2,1-4H3,(H,34,35,36).
What are the key properties of N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 639.82 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58377300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).