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

C22H28N4O2S — CID 25266376

IUPAC[1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESCc1cccc(C2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C22H28N4O2S/c1-15-3-2-4-17(13-15)16-5-10-26(11-6-16)21-23-18-7-12-29(28)19(18)20(24-21)25-22(14-27)8-9-22/h2-4,13,16,27H,5-12,14H2,1H3,(H,23,24,25)
InChIKeyRHQFEOVRDGNQNU-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.77
Rot. Bonds5

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

[1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 25266376) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is [1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
PubChem CID25266376
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name[1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESCc1cccc(C2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C22H28N4O2S/c1-15-3-2-4-17(13-15)16-5-10-26(11-6-16)21-23-18-7-12-29(28)19(18)20(24-21)25-22(14-27)8-9-22/h2-4,13,16,27H,5-12,14H2,1H3,(H,23,24,25)
InChIKeyRHQFEOVRDGNQNU-UHFFFAOYSA-N
XLogP2.77
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US11292799, Example 11
CID 150063343
US11292799, Example 1
CID 150197774
US11292799, Example 17
CID 156137016
[1-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25265319
[1-[[2-[4-(3-Fluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25266374
2-[4-(4-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25266377
4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
CID 25266728
4-(3,5-Difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
CID 25267790
[1-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25267794
N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25270587
[1-[[2-[4-(2,4-Difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 46912749
2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 46912750

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The IUPAC name of [1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 25266376) is [1-[[2-[4-(3-methylphenyl)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-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The canonical SMILES for [1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is Cc1cccc(C2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)c1.
What is the InChIKey of [1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The InChIKey is RHQFEOVRDGNQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15-3-2-4-17(13-15)16-5-10-26(11-6-16)21-23-18-7-12-29(28)19(18)20(24-21)25-22(14-27)8-9-22/h2-4,13,16,27H,5-12,14H2,1H3,(H,23,24,25).
What are the key properties of [1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
[1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 412.56 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 25266376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).