[5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol

C23H27ClN6O2S — CID 176869283

IUPAC[5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol
SMILESO=S1CCc2nc(N3CC=C(c4ncc(Cl)cn4)CC3)nc(N3CCC(CO)C34CCC4)c21
InChIInChI=1S/C23H27ClN6O2S/c24-17-12-25-20(26-13-17)15-2-8-29(9-3-15)22-27-18-5-11-33(32)19(18)21(28-22)30-10-4-16(14-31)23(30)6-1-7-23/h2,12-13,16,31H,1,3-11,14H2
InChIKeyJGMMJOMWXHVDKC-UHFFFAOYSA-N
MW487.03 g/mol
LogP2.62
Rot. Bonds4

About [5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol

[5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol (PubChem CID 176869283) has the molecular formula C23H27ClN6O2S and a molecular weight of 487.03 g/mol. Its IUPAC name is [5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol.

Molecular Properties

Compound Name[5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol
PubChem CID176869283
Molecular FormulaC23H27ClN6O2S
Molecular Weight487.03 g/mol
Exact Mass486.16
IUPAC Name[5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol
SMILESO=S1CCc2nc(N3CC=C(c4ncc(Cl)cn4)CC3)nc(N3CCC(CO)C34CCC4)c21
InChIInChI=1S/C23H27ClN6O2S/c24-17-12-25-20(26-13-17)15-2-8-29(9-3-15)22-27-18-5-11-33(32)19(18)21(28-22)30-10-4-16(14-31)23(30)6-1-7-23/h2,12-13,16,31H,1,3-11,14H2
InChIKeyJGMMJOMWXHVDKC-UHFFFAOYSA-N
XLogP2.62
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol?
The IUPAC name of [5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol (CID 176869283) is [5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol.
What is the SMILES notation for [5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol?
The canonical SMILES for [5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol is O=S1CCc2nc(N3CC=C(c4ncc(Cl)cn4)CC3)nc(N3CCC(CO)C34CCC4)c21.
What is the InChIKey of [5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol?
The InChIKey is JGMMJOMWXHVDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2S/c24-17-12-25-20(26-13-17)15-2-8-29(9-3-15)22-27-18-5-11-33(32)19(18)21(28-22)30-10-4-16(14-31)23(30)6-1-7-23/h2,12-13,16,31H,1,3-11,14H2.
What are the key properties of [5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol?
[5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol has a molecular weight of 487.03 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol is sourced from PubChem (CID 176869283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).