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

C18H28N4O3S — CID 164607274

IUPAC[1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESCN(CCC1CCOCC1)c1nc2c(c(NC3(CO)CC3)n1)[S@](=O)CC2
InChIInChI=1S/C18H28N4O3S/c1-22(8-2-13-3-9-25-10-4-13)17-19-14-5-11-26(24)15(14)16(20-17)21-18(12-23)6-7-18/h13,23H,2-12H2,1H3,(H,19,20,21)/t26-/m1/s1
InChIKeyPSFMDSCHNLBSBL-AREMUKBSSA-N
MW380.51 g/mol
LogP1.33
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]cyclopropyl]methanol

[1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 164607274) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 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]cyclopropyl]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]cyclopropyl]methanol
PubChem CID164607274
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name[1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESCN(CCC1CCOCC1)c1nc2c(c(NC3(CO)CC3)n1)[S@](=O)CC2
InChIInChI=1S/C18H28N4O3S/c1-22(8-2-13-3-9-25-10-4-13)17-19-14-5-11-26(24)15(14)16(20-17)21-18(12-23)6-7-18/h13,23H,2-12H2,1H3,(H,19,20,21)/t26-/m1/s1
InChIKeyPSFMDSCHNLBSBL-AREMUKBSSA-N
XLogP1.33
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]cyclopropyl]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]cyclopropyl]methanol (CID 164607274) is [1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]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]cyclopropyl]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]cyclopropyl]methanol is CN(CCC1CCOCC1)c1nc2c(c(NC3(CO)CC3)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]cyclopropyl]methanol?
The InChIKey is PSFMDSCHNLBSBL-AREMUKBSSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-22(8-2-13-3-9-25-10-4-13)17-19-14-5-11-26(24)15(14)16(20-17)21-18(12-23)6-7-18/h13,23H,2-12H2,1H3,(H,19,20,21)/t26-/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]cyclopropyl]methanol?
[1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 380.51 g/mol, XLogP of 1.33, 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]cyclopropyl]methanol is sourced from PubChem (CID 164607274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).