N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide

C25H25N7O6S — CID 146283159

IUPACN-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc3n2CCNS3(=O)=O)n(CC#Cc2cc(NC(=O)C3CC3)cc(NC(=O)C3CC3)c2)c1=O
InChIInChI=1S/C25H25N7O6S/c1-30-23(35)19-20(29-24-31(19)10-8-26-39(24,37)38)32(25(30)36)9-2-3-14-11-17(27-21(33)15-4-5-15)13-18(12-14)28-22(34)16-6-7-16/h11-13,15-16,26H,4-10H2,1H3,(H,27,33)(H,28,34)
InChIKeyHGUVBGIWBKPXLX-UHFFFAOYSA-N
MW551.59 g/mol
LogP-0.06
Rot. Bonds5

About N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide

N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide (PubChem CID 146283159) has the molecular formula C25H25N7O6S and a molecular weight of 551.59 g/mol. Its IUPAC name is N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide
PubChem CID146283159
Molecular FormulaC25H25N7O6S
Molecular Weight551.59 g/mol
Exact Mass551.16
IUPAC NameN-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc3n2CCNS3(=O)=O)n(CC#Cc2cc(NC(=O)C3CC3)cc(NC(=O)C3CC3)c2)c1=O
InChIInChI=1S/C25H25N7O6S/c1-30-23(35)19-20(29-24-31(19)10-8-26-39(24,37)38)32(25(30)36)9-2-3-14-11-17(27-21(33)15-4-5-15)13-18(12-14)28-22(34)16-6-7-16/h11-13,15-16,26H,4-10H2,1H3,(H,27,33)(H,28,34)
InChIKeyHGUVBGIWBKPXLX-UHFFFAOYSA-N
XLogP-0.06
TPSA166.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide 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

N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide
CID 146282966
N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide
CID 168782532
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
CID 146283134
N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide
CID 174323900
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55451645
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide
CID 107578525
N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-methylcyclohexane-1-carboxamide
CID 20944530
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)piperidine-4-carboxamide
CID 61258310
N-(5-cyano-1-methylbenzimidazol-2-yl)cyclopropanecarboxamide
CID 166260961
N-[3-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55616049
1,7-dimethyl-8-piperidin-4-yl-3-propylpurine-2,6-dione
CID 82464598
N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 55894420

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide (CID 146283159) is N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide is Cn1c(=O)c2c(nc3n2CCNS3(=O)=O)n(CC#Cc2cc(NC(=O)C3CC3)cc(NC(=O)C3CC3)c2)c1=O.
What is the InChIKey of N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide?
The InChIKey is HGUVBGIWBKPXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O6S/c1-30-23(35)19-20(29-24-31(19)10-8-26-39(24,37)38)32(25(30)36)9-2-3-14-11-17(27-21(33)15-4-5-15)13-18(12-14)28-22(34)16-6-7-16/h11-13,15-16,26H,4-10H2,1H3,(H,27,33)(H,28,34).
What are the key properties of N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide?
N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide has a molecular weight of 551.59 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 146283159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).