N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine

C21H26N6OS2 — CID 146803355

IUPACN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine
SMILES[H]/N=S1\CCN(c2nc(NCC3(CN)COC3)c3sc(C)cc3n2)Cc2ccccc21
InChIInChI=1S/C21H26N6OS2/c1-14-8-16-18(29-14)19(24-11-21(10-22)12-28-13-21)26-20(25-16)27-6-7-30(23)17-5-3-2-4-15(17)9-27/h2-5,8,23H,6-7,9-13,22H2,1H3,(H,24,25,26)
InChIKeyRYIYYQCMCBOWFF-UHFFFAOYSA-N
MW442.61 g/mol
LogP3.15
Rot. Bonds5

About N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine (PubChem CID 146803355) has the molecular formula C21H26N6OS2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine
PubChem CID146803355
Molecular FormulaC21H26N6OS2
Molecular Weight442.61 g/mol
Exact Mass442.16
IUPAC NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine
SMILES[H]/N=S1\CCN(c2nc(NCC3(CN)COC3)c3sc(C)cc3n2)Cc2ccccc21
InChIInChI=1S/C21H26N6OS2/c1-14-8-16-18(29-14)19(24-11-21(10-22)12-28-13-21)26-20(25-16)27-6-7-30(23)17-5-3-2-4-15(17)9-27/h2-5,8,23H,6-7,9-13,22H2,1H3,(H,24,25,26)
InChIKeyRYIYYQCMCBOWFF-UHFFFAOYSA-N
XLogP3.15
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine
CID 71549078
[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol
CID 144525213
4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid
CID 71255113
2-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinazolin-2-yl]-5-methyl-3,4-dihydro-1H-2-benzazepin-5-ol
CID 71255361
N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine
CID 156649675
N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
CID 144525413
N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine
CID 178180733
2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine
CID 175883645
N-[[3-(aminomethyl)oxetan-3-yl]methyl]pyridin-2-amine
CID 115249253
2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane
CID 156649970
[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol
CID 118363752
N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
CID 144525367

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine (CID 146803355) is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine is [H]/N=S1\CCN(c2nc(NCC3(CN)COC3)c3sc(C)cc3n2)Cc2ccccc21.
What is the InChIKey of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine?
The InChIKey is RYIYYQCMCBOWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS2/c1-14-8-16-18(29-14)19(24-11-21(10-22)12-28-13-21)26-20(25-16)27-6-7-30(23)17-5-3-2-4-15(17)9-27/h2-5,8,23H,6-7,9-13,22H2,1H3,(H,24,25,26).
What are the key properties of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine?
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine has a molecular weight of 442.61 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(1-imino-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylthieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 146803355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).