[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol

C22H26ClFN6O2S — CID 176867376

IUPAC[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1c2c(nc(N3CCC(c4ncc(Cl)cn4)C(F)C3)nc2NC2(CO)CCC2)CC12CC2
InChIInChI=1S/C22H26ClFN6O2S/c23-13-9-25-18(26-10-13)14-2-7-30(11-15(14)24)20-27-16-8-22(5-6-22)33(32)17(16)19(28-20)29-21(12-31)3-1-4-21/h9-10,14-15,31H,1-8,11-12H2,(H,27,28,29)/t14?,15?,33-/m1/s1
InChIKeyZFOQXGDNSSEWRU-CZRMYTIRSA-N
MW493.01 g/mol
LogP2.78
Rot. Bonds5

About [1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol

[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol (PubChem CID 176867376) has the molecular formula C22H26ClFN6O2S and a molecular weight of 493.01 g/mol. Its IUPAC name is [1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
PubChem CID176867376
Molecular FormulaC22H26ClFN6O2S
Molecular Weight493.01 g/mol
Exact Mass492.15
IUPAC Name[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1c2c(nc(N3CCC(c4ncc(Cl)cn4)C(F)C3)nc2NC2(CO)CCC2)CC12CC2
InChIInChI=1S/C22H26ClFN6O2S/c23-13-9-25-18(26-10-13)14-2-7-30(11-15(14)24)20-27-16-8-22(5-6-22)33(32)17(16)19(28-20)29-21(12-31)3-1-4-21/h9-10,14-15,31H,1-8,11-12H2,(H,27,28,29)/t14?,15?,33-/m1/s1
InChIKeyZFOQXGDNSSEWRU-CZRMYTIRSA-N
XLogP2.78
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol with MolForge

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Related Compounds

[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868972
[1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176866626
[1-[[(5S)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176867015
[1-[[2-[7-(5-chloropyrimidin-2-yl)-2-azaspiro[3.5]nonan-2-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867020
[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867578
2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one
CID 71288766
[1-[[6,6-difluoro-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176869157
(1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176867548
[1-[[6,6-dimethyl-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867933
[1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176869220
[1-[[(1S)-5-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176866240
[1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867293

Frequently Asked Questions

What is the IUPAC name of [1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol (CID 176867376) is [1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol is O=[S@@]1c2c(nc(N3CCC(c4ncc(Cl)cn4)C(F)C3)nc2NC2(CO)CCC2)CC12CC2.
What is the InChIKey of [1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?
The InChIKey is ZFOQXGDNSSEWRU-CZRMYTIRSA-N. The full InChI is InChI=1S/C22H26ClFN6O2S/c23-13-9-25-18(26-10-13)14-2-7-30(11-15(14)24)20-27-16-8-22(5-6-22)33(32)17(16)19(28-20)29-21(12-31)3-1-4-21/h9-10,14-15,31H,1-8,11-12H2,(H,27,28,29)/t14?,15?,33-/m1/s1.
What are the key properties of [1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?
[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol has a molecular weight of 493.01 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176867376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).