4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol

C22H26FN5O2S — CID 11495963

IUPAC4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
SMILESCN1CCN(Cc2cc3nc(-c4cc(O)ccc4F)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C22H26FN5O2S/c1-26-4-6-27(7-5-26)14-16-13-19-20(31-16)22(28-8-10-30-11-9-28)25-21(24-19)17-12-15(29)2-3-18(17)23/h2-3,12-13,29H,4-11,14H2,1H3
InChIKeyWYALBIONFVSAJS-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.79
Rot. Bonds4

About 4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol

4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 11495963) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
PubChem CID11495963
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
SMILESCN1CCN(Cc2cc3nc(-c4cc(O)ccc4F)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C22H26FN5O2S/c1-26-4-6-27(7-5-26)14-16-13-19-20(31-16)22(28-8-10-30-11-9-28)25-21(24-19)17-12-15(29)2-3-18(17)23/h2-3,12-13,29H,4-11,14H2,1H3
InChIKeyWYALBIONFVSAJS-UHFFFAOYSA-N
XLogP2.79
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol (CID 11495963) is 4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol is CN1CCN(Cc2cc3nc(-c4cc(O)ccc4F)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is WYALBIONFVSAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-26-4-6-27(7-5-26)14-16-13-19-20(31-16)22(28-8-10-30-11-9-28)25-21(24-19)17-12-15(29)2-3-18(17)23/h2-3,12-13,29H,4-11,14H2,1H3.
What are the key properties of 4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 443.55 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 11495963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).