N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide

C25H21ClN8O — CID 170040705

IUPACN-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide
SMILESCn1nc(Cl)c(C(=O)NCC2C#CC=C(n3cnc4c(N)ncnc43)C=C2)c1Cc1ccccc1
InChIInChI=1S/C25H21ClN8O/c1-33-19(12-16-6-3-2-4-7-16)20(22(26)32-33)25(35)28-13-17-8-5-9-18(11-10-17)34-15-31-21-23(27)29-14-30-24(21)34/h2-4,6-7,9-11,14-15,17H,12-13H2,1H3,(H,28,35)(H2,27,29,30)
InChIKeyCRPUKCYSAKDEED-UHFFFAOYSA-N
MW484.95 g/mol
LogP2.85
Rot. Bonds6

About N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide

N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide (PubChem CID 170040705) has the molecular formula C25H21ClN8O and a molecular weight of 484.95 g/mol. Its IUPAC name is N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide
PubChem CID170040705
Molecular FormulaC25H21ClN8O
Molecular Weight484.95 g/mol
Exact Mass484.15
IUPAC NameN-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide
SMILESCn1nc(Cl)c(C(=O)NCC2C#CC=C(n3cnc4c(N)ncnc43)C=C2)c1Cc1ccccc1
InChIInChI=1S/C25H21ClN8O/c1-33-19(12-16-6-3-2-4-7-16)20(22(26)32-33)25(35)28-13-17-8-5-9-18(11-10-17)34-15-31-21-23(27)29-14-30-24(21)34/h2-4,6-7,9-11,14-15,17H,12-13H2,1H3,(H,28,35)(H2,27,29,30)
InChIKeyCRPUKCYSAKDEED-UHFFFAOYSA-N
XLogP2.85
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide (CID 170040705) is N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide is Cn1nc(Cl)c(C(=O)NCC2C#CC=C(n3cnc4c(N)ncnc43)C=C2)c1Cc1ccccc1.
What is the InChIKey of N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide?
The InChIKey is CRPUKCYSAKDEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN8O/c1-33-19(12-16-6-3-2-4-7-16)20(22(26)32-33)25(35)28-13-17-8-5-9-18(11-10-17)34-15-31-21-23(27)29-14-30-24(21)34/h2-4,6-7,9-11,14-15,17H,12-13H2,1H3,(H,28,35)(H2,27,29,30).
What are the key properties of N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide?
N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide has a molecular weight of 484.95 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 170040705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).