formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C21H28N6O6 — CID 171339253

IUPACformic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1cc2ncc(C(=O)NC3CCC(C(=O)N4CCNC(=O)CC4)CC3)c(=O)n2[nH]1.O=CO
InChIInChI=1S/C20H26N6O4.CH2O2/c1-12-10-16-22-11-15(20(30)26(16)24-12)18(28)23-14-4-2-13(3-5-14)19(29)25-8-6-17(27)21-7-9-25;2-1-3/h10-11,13-14,24H,2-9H2,1H3,(H,21,27)(H,23,28);1H,(H,2,3)
InChIKeyWDEUYHCVIWIVNU-UHFFFAOYSA-N
MW460.49 g/mol
LogP-0.33
Rot. Bonds3

About formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 171339253) has the molecular formula C21H28N6O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Nameformic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID171339253
Molecular FormulaC21H28N6O6
Molecular Weight460.49 g/mol
Exact Mass460.21
IUPAC Nameformic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1cc2ncc(C(=O)NC3CCC(C(=O)N4CCNC(=O)CC4)CC3)c(=O)n2[nH]1.O=CO
InChIInChI=1S/C20H26N6O4.CH2O2/c1-12-10-16-22-11-15(20(30)26(16)24-12)18(28)23-14-4-2-13(3-5-14)19(29)25-8-6-17(27)21-7-9-25;2-1-3/h10-11,13-14,24H,2-9H2,1H3,(H,21,27)(H,23,28);1H,(H,2,3)
InChIKeyWDEUYHCVIWIVNU-UHFFFAOYSA-N
XLogP-0.33
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 171339253) is formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1cc2ncc(C(=O)NC3CCC(C(=O)N4CCNC(=O)CC4)CC3)c(=O)n2[nH]1.O=CO.
What is the InChIKey of formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is WDEUYHCVIWIVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4.CH2O2/c1-12-10-16-22-11-15(20(30)26(16)24-12)18(28)23-14-4-2-13(3-5-14)19(29)25-8-6-17(27)21-7-9-25;2-1-3/h10-11,13-14,24H,2-9H2,1H3,(H,21,27)(H,23,28);1H,(H,2,3).
What are the key properties of formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 460.49 g/mol, XLogP of -0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-methyl-7-oxo-N-[4-(5-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 171339253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).