[1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

C22H28F2N4O2S — CID 88892994

IUPAC[1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESC/C=C\C(F)=C/C(F)=C/C1CCN(c2nc3c(c(NC4(CO)CC4)n2)S(=O)CC3)CC1
InChIInChI=1S/C22H28F2N4O2S/c1-2-3-16(23)13-17(24)12-15-4-9-28(10-5-15)21-25-18-6-11-31(30)19(18)20(26-21)27-22(14-29)7-8-22/h2-3,12-13,15,29H,4-11,14H2,1H3,(H,25,26,27)/b3-2-,16-13+,17-12-
InChIKeyAQLQMDGGHTYQCR-CTABTJPQSA-N
MW450.56 g/mol
LogP3.58
Rot. Bonds7

About [1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

[1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 88892994) has the molecular formula C22H28F2N4O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is [1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
PubChem CID88892994
Molecular FormulaC22H28F2N4O2S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name[1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESC/C=C\C(F)=C/C(F)=C/C1CCN(c2nc3c(c(NC4(CO)CC4)n2)S(=O)CC3)CC1
InChIInChI=1S/C22H28F2N4O2S/c1-2-3-16(23)13-17(24)12-15-4-9-28(10-5-15)21-25-18-6-11-31(30)19(18)20(26-21)27-22(14-29)7-8-22/h2-3,12-13,15,29H,4-11,14H2,1H3,(H,25,26,27)/b3-2-,16-13+,17-12-
InChIKeyAQLQMDGGHTYQCR-CTABTJPQSA-N
XLogP3.58
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The IUPAC name of [1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 88892994) is [1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.
What is the SMILES notation for [1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The canonical SMILES for [1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is C/C=C\C(F)=C/C(F)=C/C1CCN(c2nc3c(c(NC4(CO)CC4)n2)S(=O)CC3)CC1.
What is the InChIKey of [1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The InChIKey is AQLQMDGGHTYQCR-CTABTJPQSA-N. The full InChI is InChI=1S/C22H28F2N4O2S/c1-2-3-16(23)13-17(24)12-15-4-9-28(10-5-15)21-25-18-6-11-31(30)19(18)20(26-21)27-22(14-29)7-8-22/h2-3,12-13,15,29H,4-11,14H2,1H3,(H,25,26,27)/b3-2-,16-13+,17-12-.
What are the key properties of [1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
[1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 450.56 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 88892994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).