[1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C20H23ClF2N6O3S2 — CID 176869197

IUPAC[1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@]1CC(F)(F)c2nc(N=S3(=O)CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C20H23ClF2N6O3S2/c21-13-8-24-16(25-9-13)12-2-6-34(32,7-3-12)29-18-26-15-14(33(31)11-20(15,22)23)17(27-18)28-19(10-30)4-1-5-19/h8-9,12,30H,1-7,10-11H2,(H,26,27,28)/t12?,33-,34?/m0/s1
InChIKeyUDLXECJVEDDYMZ-SZESBULVSA-N
MW533.03 g/mol
LogP3.14
Rot. Bonds5

About [1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176869197) has the molecular formula C20H23ClF2N6O3S2 and a molecular weight of 533.03 g/mol. Its IUPAC name is [1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
PubChem CID176869197
Molecular FormulaC20H23ClF2N6O3S2
Molecular Weight533.03 g/mol
Exact Mass532.09
IUPAC Name[1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@]1CC(F)(F)c2nc(N=S3(=O)CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C20H23ClF2N6O3S2/c21-13-8-24-16(25-9-13)12-2-6-34(32,7-3-12)29-18-26-15-14(33(31)11-20(15,22)23)17(27-18)28-19(10-30)4-1-5-19/h8-9,12,30H,1-7,10-11H2,(H,26,27,28)/t12?,33-,34?/m0/s1
InChIKeyUDLXECJVEDDYMZ-SZESBULVSA-N
XLogP3.14
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol with MolForge

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Related Compounds

[1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867237
[1-[[(1S)-5-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176866710
[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-[[(5S)-2-[6-(4-chlorophenyl)-2-azaspiro[3.3]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867940
[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866759
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867633
[1-[[(5S)-7,7-difluoro-5-oxo-2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-1-yl]-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868988
[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-[[(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-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868746
[1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868090

Frequently Asked Questions

What is the IUPAC name of [1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176869197) is [1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=[S@]1CC(F)(F)c2nc(N=S3(=O)CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is UDLXECJVEDDYMZ-SZESBULVSA-N. The full InChI is InChI=1S/C20H23ClF2N6O3S2/c21-13-8-24-16(25-9-13)12-2-6-34(32,7-3-12)29-18-26-15-14(33(31)11-20(15,22)23)17(27-18)28-19(10-30)4-1-5-19/h8-9,12,30H,1-7,10-11H2,(H,26,27,28)/t12?,33-,34?/m0/s1.
What are the key properties of [1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 533.03 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176869197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).