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

C31H36FN5O4S2 — CID 58377139

IUPACN-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cccc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
InChIInChI=1S/C31H36FN5O4S2/c1-4-6-28-36-29(21-7-5-8-24(19-21)40-2)30(42-28)26-11-14-33-31(35-26)34-22-9-10-27(25(32)20-22)41-23-12-15-37(16-13-23)17-18-43(3,38)39/h5,7-11,14,19-20,23H,4,6,12-13,15-18H2,1-3H3,(H,33,34,35)
InChIKeyCRVOYFZIPWYJOY-UHFFFAOYSA-N
MW625.79 g/mol
LogP6.00
Rot. Bonds12

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

N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58377139) has the molecular formula C31H36FN5O4S2 and a molecular weight of 625.79 g/mol. Its IUPAC name is N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxyphenyl)-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-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID58377139
Molecular FormulaC31H36FN5O4S2
Molecular Weight625.79 g/mol
Exact Mass625.22
IUPAC NameN-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cccc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
InChIInChI=1S/C31H36FN5O4S2/c1-4-6-28-36-29(21-7-5-8-24(19-21)40-2)30(42-28)26-11-14-33-31(35-26)34-22-9-10-27(25(32)20-22)41-23-12-15-37(16-13-23)17-18-43(3,38)39/h5,7-11,14,19-20,23H,4,6,12-13,15-18H2,1-3H3,(H,33,34,35)
InChIKeyCRVOYFZIPWYJOY-UHFFFAOYSA-N
XLogP6.00
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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
(16E)-11-ethylsulfonyl-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 16739918
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-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145953378
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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxyphenyl)-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-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58377139) is N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine is CCCc1nc(-c2cccc(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-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is CRVOYFZIPWYJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O4S2/c1-4-6-28-36-29(21-7-5-8-24(19-21)40-2)30(42-28)26-11-14-33-31(35-26)34-22-9-10-27(25(32)20-22)41-23-12-15-37(16-13-23)17-18-43(3,38)39/h5,7-11,14,19-20,23H,4,6,12-13,15-18H2,1-3H3,(H,33,34,35).
What are the key properties of N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 625.79 g/mol, XLogP of 6.00, 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-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58377139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).