6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine

C28H32FN5OS — CID 118969812

IUPAC6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCN1CCN(Cc2ccc(-c3cc4ncnc(N[C@H](COC)c5ccc(F)cc5)c4s3)cc2)CC1
InChIInChI=1S/C28H32FN5OS/c1-3-33-12-14-34(15-13-33)17-20-4-6-22(7-5-20)26-16-24-27(36-26)28(31-19-30-24)32-25(18-35-2)21-8-10-23(29)11-9-21/h4-11,16,19,25H,3,12-15,17-18H2,1-2H3,(H,30,31,32)/t25-/m1/s1
InChIKeyVSMHWKJOILUITL-RUZDIDTESA-N
MW505.66 g/mol
LogP5.43
Rot. Bonds9

About 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine

6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 118969812) has the molecular formula C28H32FN5OS and a molecular weight of 505.66 g/mol. Its IUPAC name is 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID118969812
Molecular FormulaC28H32FN5OS
Molecular Weight505.66 g/mol
Exact Mass505.23
IUPAC Name6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCN1CCN(Cc2ccc(-c3cc4ncnc(N[C@H](COC)c5ccc(F)cc5)c4s3)cc2)CC1
InChIInChI=1S/C28H32FN5OS/c1-3-33-12-14-34(15-13-33)17-20-4-6-22(7-5-20)26-16-24-27(36-26)28(31-19-30-24)32-25(18-35-2)21-8-10-23(29)11-9-21/h4-11,16,19,25H,3,12-15,17-18H2,1-2H3,(H,30,31,32)/t25-/m1/s1
InChIKeyVSMHWKJOILUITL-RUZDIDTESA-N
XLogP5.43
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine (CID 118969812) is 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine is CCN1CCN(Cc2ccc(-c3cc4ncnc(N[C@H](COC)c5ccc(F)cc5)c4s3)cc2)CC1.
What is the InChIKey of 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is VSMHWKJOILUITL-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32FN5OS/c1-3-33-12-14-34(15-13-33)17-20-4-6-22(7-5-20)26-16-24-27(36-26)28(31-19-30-24)32-25(18-35-2)21-8-10-23(29)11-9-21/h4-11,16,19,25H,3,12-15,17-18H2,1-2H3,(H,30,31,32)/t25-/m1/s1.
What are the key properties of 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine?
6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 505.66 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 118969812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).