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

C21H25ClN4O2Sn — CID 144535672

IUPAC[1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESO=[Sn]1CCc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C21H25ClN4O.O.Sn/c1-2-18-13-19(25-21(14-27)9-10-21)24-20(23-18)26-11-7-16(8-12-26)15-3-5-17(22)6-4-15;;/h3-6,16,27H,1-2,7-12,14H2,(H,23,24,25);;
InChIKeyXTFBCHSZZHLSBB-UHFFFAOYSA-N
MW519.62 g/mol
LogP2.64
Rot. Bonds5

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

[1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 144535672) has the molecular formula C21H25ClN4O2Sn and a molecular weight of 519.62 g/mol. Its IUPAC name is [1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
PubChem CID144535672
Molecular FormulaC21H25ClN4O2Sn
Molecular Weight519.62 g/mol
Exact Mass520.07
IUPAC Name[1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESO=[Sn]1CCc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C21H25ClN4O.O.Sn/c1-2-18-13-19(25-21(14-27)9-10-21)24-20(23-18)26-11-7-16(8-12-26)15-3-5-17(22)6-4-15;;/h3-6,16,27H,1-2,7-12,14H2,(H,23,24,25);;
InChIKeyXTFBCHSZZHLSBB-UHFFFAOYSA-N
XLogP2.64
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one
CID 71288812
4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile
CID 25267792
[1-[[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868702
[1-[[(5S)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868979
[1-[[(7S)-11-[4-(4-chlorophenyl)piperidin-1-yl]-7-oxo-7λ4-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-9-yl]amino]cyclobutyl]methanol
CID 176866963
[1-[[2-[4-(4-chlorophenyl)azepan-1-yl]-5-methylsulfinylpyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866908
[1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25266376
[1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol
CID 176868650
2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one
CID 71288766
[1-[[2-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)piperidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867136
[1-[[(5S)-2-[5-(4-chlorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868200
[1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868149

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The IUPAC name of [1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 144535672) is [1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.
What is the SMILES notation for [1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The canonical SMILES for [1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is O=[Sn]1CCc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc(NC3(CO)CC3)c21.
What is the InChIKey of [1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The InChIKey is XTFBCHSZZHLSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O.O.Sn/c1-2-18-13-19(25-21(14-27)9-10-21)24-20(23-18)26-11-7-16(8-12-26)15-3-5-17(22)6-4-15;;/h3-6,16,27H,1-2,7-12,14H2,(H,23,24,25);;.
What are the key properties of [1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
[1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 519.62 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 144535672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).