2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol

C22H25F2N5O2S — CID 11518276

IUPAC2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
SMILESCN1CCN(Cc2cc3nc(-c4cc(O)c(F)c(F)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C22H25F2N5O2S/c1-27-2-4-28(5-3-27)13-15-12-17-20(32-15)22(29-6-8-31-9-7-29)26-21(25-17)14-10-16(23)19(24)18(30)11-14/h10-12,30H,2-9,13H2,1H3
InChIKeyDUADTZHKSSLGKG-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.93
Rot. Bonds4

About 2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol

2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 11518276) has the molecular formula C22H25F2N5O2S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
PubChem CID11518276
Molecular FormulaC22H25F2N5O2S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
SMILESCN1CCN(Cc2cc3nc(-c4cc(O)c(F)c(F)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C22H25F2N5O2S/c1-27-2-4-28(5-3-27)13-15-12-17-20(32-15)22(29-6-8-31-9-7-29)26-21(25-17)14-10-16(23)19(24)18(30)11-14/h10-12,30H,2-9,13H2,1H3
InChIKeyDUADTZHKSSLGKG-UHFFFAOYSA-N
XLogP2.93
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol (CID 11518276) is 2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol is CN1CCN(Cc2cc3nc(-c4cc(O)c(F)c(F)c4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is DUADTZHKSSLGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2S/c1-27-2-4-28(5-3-27)13-15-12-17-20(32-15)22(29-6-8-31-9-7-29)26-21(25-17)14-10-16(23)19(24)18(30)11-14/h10-12,30H,2-9,13H2,1H3.
What are the key properties of 2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 461.54 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 11518276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).