[1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C19H30N4O3S — CID 164607273

IUPAC[1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESCN(CCC1CCOCC1)c1nc2c(c(NC3(CO)CCC3)n1)[S@](=O)CC2
InChIInChI=1S/C19H30N4O3S/c1-23(9-3-14-4-10-26-11-5-14)18-20-15-6-12-27(25)16(15)17(21-18)22-19(13-24)7-2-8-19/h14,24H,2-13H2,1H3,(H,20,21,22)/t27-/m1/s1
InChIKeyCLRYHURGOQROBY-HHHXNRCGSA-N
MW394.54 g/mol
LogP1.72
Rot. Bonds7

About [1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 164607273) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is [1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
PubChem CID164607273
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name[1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESCN(CCC1CCOCC1)c1nc2c(c(NC3(CO)CCC3)n1)[S@](=O)CC2
InChIInChI=1S/C19H30N4O3S/c1-23(9-3-14-4-10-26-11-5-14)18-20-15-6-12-27(25)16(15)17(21-18)22-19(13-24)7-2-8-19/h14,24H,2-13H2,1H3,(H,20,21,22)/t27-/m1/s1
InChIKeyCLRYHURGOQROBY-HHHXNRCGSA-N
XLogP1.72
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 164607273) is [1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is CN(CCC1CCOCC1)c1nc2c(c(NC3(CO)CCC3)n1)[S@](=O)CC2.
What is the InChIKey of [1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is CLRYHURGOQROBY-HHHXNRCGSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-23(9-3-14-4-10-26-11-5-14)18-20-15-6-12-27(25)16(15)17(21-18)22-19(13-24)7-2-8-19/h14,24H,2-13H2,1H3,(H,20,21,22)/t27-/m1/s1.
What are the key properties of [1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 394.54 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 164607273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).