2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol

C18H27N7O2S — CID 13043524

IUPAC2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESO=S1CCN(c2nc(NCCO)nc3c(N4CCCCCC4)ncnc23)CC1
InChIInChI=1S/C18H27N7O2S/c26-10-5-19-18-22-15-14(17(23-18)25-8-11-28(27)12-9-25)20-13-21-16(15)24-6-3-1-2-4-7-24/h13,26H,1-12H2,(H,19,22,23)
InChIKeyJAFKQGOWAJQYCN-UHFFFAOYSA-N
MW405.53 g/mol
LogP0.77
Rot. Bonds5

About 2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol

2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (PubChem CID 13043524) has the molecular formula C18H27N7O2S and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
PubChem CID13043524
Molecular FormulaC18H27N7O2S
Molecular Weight405.53 g/mol
Exact Mass405.19
IUPAC Name2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESO=S1CCN(c2nc(NCCO)nc3c(N4CCCCCC4)ncnc23)CC1
InChIInChI=1S/C18H27N7O2S/c26-10-5-19-18-22-15-14(17(23-18)25-8-11-28(27)12-9-25)20-13-21-16(15)24-6-3-1-2-4-7-24/h13,26H,1-12H2,(H,19,22,23)
InChIKeyJAFKQGOWAJQYCN-UHFFFAOYSA-N
XLogP0.77
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043517
2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043501
2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043590
2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol
CID 12817082
4-(2,8-dichloropyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
CID 12816992
2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol
CID 13043438
2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
CID 13043390
2-[(5-nitroso-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethanol
CID 24880566
2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 57100312
5-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-propylpyrimidin-2-amine
CID 80804882
2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043489
2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
CID 59525138

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (CID 13043524) is 2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is O=S1CCN(c2nc(NCCO)nc3c(N4CCCCCC4)ncnc23)CC1.
What is the InChIKey of 2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The InChIKey is JAFKQGOWAJQYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2S/c26-10-5-19-18-22-15-14(17(23-18)25-8-11-28(27)12-9-25)20-13-21-16(15)24-6-3-1-2-4-7-24/h13,26H,1-12H2,(H,19,22,23).
What are the key properties of 2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol has a molecular weight of 405.53 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 13043524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).