3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol

C25H27N7O2S — CID 11698814

IUPAC3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CCN(c5ncccn5)CC4)cc3n2)c1
InChIInChI=1S/C25H27N7O2S/c33-19-4-1-3-18(15-19)23-28-21-16-20(35-22(21)24(29-23)31-11-13-34-14-12-31)17-30-7-9-32(10-8-30)25-26-5-2-6-27-25/h1-6,15-16,33H,7-14,17H2
InChIKeyZFAQPCLXFMJDRV-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.01
Rot. Bonds5

About 3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol

3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 11698814) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is 3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol
PubChem CID11698814
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC Name3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CCN(c5ncccn5)CC4)cc3n2)c1
InChIInChI=1S/C25H27N7O2S/c33-19-4-1-3-18(15-19)23-28-21-16-20(35-22(21)24(29-23)31-11-13-34-14-12-31)17-30-7-9-32(10-8-30)25-26-5-2-6-27-25/h1-6,15-16,33H,7-14,17H2
InChIKeyZFAQPCLXFMJDRV-UHFFFAOYSA-N
XLogP3.01
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol (CID 11698814) is 3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CCN(c5ncccn5)CC4)cc3n2)c1.
What is the InChIKey of 3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is ZFAQPCLXFMJDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c33-19-4-1-3-18(15-19)23-28-21-16-20(35-22(21)24(29-23)31-11-13-34-14-12-31)17-30-7-9-32(10-8-30)25-26-5-2-6-27-25/h1-6,15-16,33H,7-14,17H2.
What are the key properties of 3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol?
3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 489.61 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-morpholin-4-yl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 11698814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).