4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine

C40H30N8O2S2 — CID 142948342

IUPAC4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine
SMILESCc1cnc(-c2ccnc(Nc3cccc(Oc4cccc(Cc5cnc(-c6ccnc(Nc7ccccc7Oc7ccccc7)n6)s5)c4)c3)n2)s1
InChIInChI=1S/C40H30N8O2S2/c1-26-24-43-37(51-26)34-17-19-41-39(47-34)45-28-10-8-14-31(23-28)49-30-13-7-9-27(21-30)22-32-25-44-38(52-32)35-18-20-42-40(48-35)46-33-15-5-6-16-36(33)50-29-11-3-2-4-12-29/h2-21,23-25H,22H2,1H3,(H,41,45,47)(H,42,46,48)
InChIKeyMGPSHCASHKTPKF-UHFFFAOYSA-N
MW718.87 g/mol
LogP10.48
Rot. Bonds12

About 4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine

4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine (PubChem CID 142948342) has the molecular formula C40H30N8O2S2 and a molecular weight of 718.87 g/mol. Its IUPAC name is 4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine
PubChem CID142948342
Molecular FormulaC40H30N8O2S2
Molecular Weight718.87 g/mol
Exact Mass718.19
IUPAC Name4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine
SMILESCc1cnc(-c2ccnc(Nc3cccc(Oc4cccc(Cc5cnc(-c6ccnc(Nc7ccccc7Oc7ccccc7)n6)s5)c4)c3)n2)s1
InChIInChI=1S/C40H30N8O2S2/c1-26-24-43-37(51-26)34-17-19-41-39(47-34)45-28-10-8-14-31(23-28)49-30-13-7-9-27(21-30)22-32-25-44-38(52-32)35-18-20-42-40(48-35)46-33-15-5-6-16-36(33)50-29-11-3-2-4-12-29/h2-21,23-25H,22H2,1H3,(H,41,45,47)(H,42,46,48)
InChIKeyMGPSHCASHKTPKF-UHFFFAOYSA-N
XLogP10.48
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.87
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine with MolForge

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Related Compounds

N-(3-(pyridin-3-yloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9902848
N-(3-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9925060
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 177374103
2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 162773179
N-[3-[(3,4-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10111344
N-[3-[(2,6-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10111345
N-[3-[(3-fluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10134251
N-[3-[(2-fluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10177676
N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10222363
N-[3-[(4-fluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 20741373
N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide
CID 58575814
2,6-difluoro-N-[3-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58575860

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine (CID 142948342) is 4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine is Cc1cnc(-c2ccnc(Nc3cccc(Oc4cccc(Cc5cnc(-c6ccnc(Nc7ccccc7Oc7ccccc7)n6)s5)c4)c3)n2)s1.
What is the InChIKey of 4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine?
The InChIKey is MGPSHCASHKTPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N8O2S2/c1-26-24-43-37(51-26)34-17-19-41-39(47-34)45-28-10-8-14-31(23-28)49-30-13-7-9-27(21-30)22-32-25-44-38(52-32)35-18-20-42-40(48-35)46-33-15-5-6-16-36(33)50-29-11-3-2-4-12-29/h2-21,23-25H,22H2,1H3,(H,41,45,47)(H,42,46,48).
What are the key properties of 4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine?
4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine has a molecular weight of 718.87 g/mol, XLogP of 10.48, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3-thiazol-2-yl)-N-[3-[3-[[2-[2-(2-phenoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]phenoxy]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 142948342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).