[1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol

C21H26ClN7O2S — CID 176868745

IUPAC[1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol
SMILESCN1CCS(=O)c2c(NC3(CO)CCC3)nc(N3CC=C(c4ncc(Cl)cn4)CC3)nc21
InChIInChI=1S/C21H26ClN7O2S/c1-28-9-10-32(31)16-18(27-21(13-30)5-2-6-21)25-20(26-19(16)28)29-7-3-14(4-8-29)17-23-11-15(22)12-24-17/h3,11-12,30H,2,4-10,13H2,1H3,(H,25,26,27)
InChIKeyCDPJHQRRNJQMDP-UHFFFAOYSA-N
MW476.01 g/mol
LogP2.10
Rot. Bonds5

About [1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol

[1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176868745) has the molecular formula C21H26ClN7O2S and a molecular weight of 476.01 g/mol. Its IUPAC name is [1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol
PubChem CID176868745
Molecular FormulaC21H26ClN7O2S
Molecular Weight476.01 g/mol
Exact Mass475.16
IUPAC Name[1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol
SMILESCN1CCS(=O)c2c(NC3(CO)CCC3)nc(N3CC=C(c4ncc(Cl)cn4)CC3)nc21
InChIInChI=1S/C21H26ClN7O2S/c1-28-9-10-32(31)16-18(27-21(13-30)5-2-6-21)25-20(26-19(16)28)29-7-3-14(4-8-29)17-23-11-15(22)12-24-17/h3,11-12,30H,2,4-10,13H2,1H3,(H,25,26,27)
InChIKeyCDPJHQRRNJQMDP-UHFFFAOYSA-N
XLogP2.10
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.01
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol with MolForge

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Related Compounds

3-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]-1,3-oxazolidin-2-one
CID 176868853
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868918
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate
CID 176867286
[1-[[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866603
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-5-fluoro-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868083
[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-5-fluoro-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866385
methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate
CID 176867786
[1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866351
[5-[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-5-azaspiro[3.4]octan-8-yl]methanol
CID 176869283
[1-[[2-[2-(5-chloropyrimidin-2-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866456
[1-[[2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-methylcarbamate
CID 176868862
2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine
CID 176866861

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol (CID 176868745) is [1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol is CN1CCS(=O)c2c(NC3(CO)CCC3)nc(N3CC=C(c4ncc(Cl)cn4)CC3)nc21.
What is the InChIKey of [1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is CDPJHQRRNJQMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O2S/c1-28-9-10-32(31)16-18(27-21(13-30)5-2-6-21)25-20(26-19(16)28)29-7-3-14(4-8-29)17-23-11-15(22)12-24-17/h3,11-12,30H,2,4-10,13H2,1H3,(H,25,26,27).
What are the key properties of [1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol?
[1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 476.01 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176868745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).