4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine

C30H34FN5O4S — CID 58377214

IUPAC4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cc(OC)cc(OC)c2)c(-c2ccnc(Nc3ccc(OCCN4CCOCC4)c(F)c3)n2)s1
InChIInChI=1S/C30H34FN5O4S/c1-4-5-27-35-28(20-16-22(37-2)19-23(17-20)38-3)29(41-27)25-8-9-32-30(34-25)33-21-6-7-26(24(31)18-21)40-15-12-36-10-13-39-14-11-36/h6-9,16-19H,4-5,10-15H2,1-3H3,(H,32,33,34)
InChIKeyMXNFSBRPUJSPHN-UHFFFAOYSA-N
MW579.70 g/mol
LogP5.83
Rot. Bonds12

About 4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine

4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine (PubChem CID 58377214) has the molecular formula C30H34FN5O4S and a molecular weight of 579.70 g/mol. Its IUPAC name is 4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
PubChem CID58377214
Molecular FormulaC30H34FN5O4S
Molecular Weight579.70 g/mol
Exact Mass579.23
IUPAC Name4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cc(OC)cc(OC)c2)c(-c2ccnc(Nc3ccc(OCCN4CCOCC4)c(F)c3)n2)s1
InChIInChI=1S/C30H34FN5O4S/c1-4-5-27-35-28(20-16-22(37-2)19-23(17-20)38-3)29(41-27)25-8-9-32-30(34-25)33-21-6-7-26(24(31)18-21)40-15-12-36-10-13-39-14-11-36/h6-9,16-19H,4-5,10-15H2,1-3H3,(H,32,33,34)
InChIKeyMXNFSBRPUJSPHN-UHFFFAOYSA-N
XLogP5.83
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[5-[[4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 58377322
N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
CID 87361747
4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-fluorophenyl)pyrimidin-2-amine
CID 10161321
5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile
CID 58377213
5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid
CID 86656298
N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide
CID 58377231
4-(furan-2-yl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 14722198
N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 87361717
4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine
CID 58377201
N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58377125
N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
CID 168867734
(3,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69065472

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine (CID 58377214) is 4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine is CCCc1nc(-c2cc(OC)cc(OC)c2)c(-c2ccnc(Nc3ccc(OCCN4CCOCC4)c(F)c3)n2)s1.
What is the InChIKey of 4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is MXNFSBRPUJSPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4S/c1-4-5-27-35-28(20-16-22(37-2)19-23(17-20)38-3)29(41-27)25-8-9-32-30(34-25)33-21-6-7-26(24(31)18-21)40-15-12-36-10-13-39-14-11-36/h6-9,16-19H,4-5,10-15H2,1-3H3,(H,32,33,34).
What are the key properties of 4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine?
4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 579.70 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58377214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).