N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine

C30H27ClFN3O2S — CID 127035270

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCC(C)(C)OCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cc1
InChIInChI=1S/C30H27ClFN3O2S/c1-30(2,3)37-17-19-7-9-21(10-8-19)27-15-25-28(38-27)29(34-18-33-25)35-23-11-12-26(24(31)14-23)36-16-20-5-4-6-22(32)13-20/h4-15,18H,16-17H2,1-3H3,(H,33,34,35)
InChIKeyDRVMFTYAOWVEEU-UHFFFAOYSA-N
MW548.08 g/mol
LogP8.79
Rot. Bonds8

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 127035270) has the molecular formula C30H27ClFN3O2S and a molecular weight of 548.08 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID127035270
Molecular FormulaC30H27ClFN3O2S
Molecular Weight548.08 g/mol
Exact Mass547.15
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCC(C)(C)OCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cc1
InChIInChI=1S/C30H27ClFN3O2S/c1-30(2,3)37-17-19-7-9-21(10-8-19)27-15-25-28(38-27)29(34-18-33-25)35-23-11-12-26(24(31)14-23)36-16-20-5-4-6-22(32)13-20/h4-15,18H,16-17H2,1-3H3,(H,33,34,35)
InChIKeyDRVMFTYAOWVEEU-UHFFFAOYSA-N
XLogP8.79
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127034784
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride
CID 56604054
[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone
CID 127036333
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol
CID 10151977
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride
CID 10217834
6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 59982233
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine
CID 59982228
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 44571449
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11466717
2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione
CID 59982270
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine
CID 59982240

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine (CID 127035270) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine is CC(C)(C)OCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cc1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is DRVMFTYAOWVEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O2S/c1-30(2,3)37-17-19-7-9-21(10-8-19)27-15-25-28(38-27)29(34-18-33-25)35-23-11-12-26(24(31)14-23)36-16-20-5-4-6-22(32)13-20/h4-15,18H,16-17H2,1-3H3,(H,33,34,35).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 548.08 g/mol, XLogP of 8.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 127035270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).