7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine

C39H52N8O5 — CID 143342417

IUPAC7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine
SMILESC#CC/C=C1\C/C(=C(/C)CC(=O)NCCCC)CCC1NC(=O)c1cc(C(=O)NC/C(C=C)=C/C2=C(C)OCC(=O)N2)nc2ccnn12.CCCN
InChIInChI=1S/C36H43N7O5.C3H9N/c1-6-9-11-27-19-26(23(4)17-33(44)37-15-10-7-2)12-13-28(27)42-36(47)31-20-30(40-32-14-16-39-43(31)32)35(46)38-21-25(8-3)18-29-24(5)48-22-34(45)41-29;1-2-3-4/h1,8,11,14,16,18,20,28H,3,7,9-10,12-13,15,17,19,21-22H2,2,4-5H3,(H,37,44)(H,38,46)(H,41,45)(H,42,47);2-4H2,1H3/b25-18+,26-23-,27-11+;
InChIKeyLKYQRBXDSMBEKP-RJYLTFNYSA-N
MW712.90 g/mol
LogP4.16
Rot. Bonds14

About 7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine

7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine (PubChem CID 143342417) has the molecular formula C39H52N8O5 and a molecular weight of 712.90 g/mol. Its IUPAC name is 7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine.

Molecular Properties

Compound Name7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine
PubChem CID143342417
Molecular FormulaC39H52N8O5
Molecular Weight712.90 g/mol
Exact Mass712.41
IUPAC Name7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine
SMILESC#CC/C=C1\C/C(=C(/C)CC(=O)NCCCC)CCC1NC(=O)c1cc(C(=O)NC/C(C=C)=C/C2=C(C)OCC(=O)N2)nc2ccnn12.CCCN
InChIInChI=1S/C36H43N7O5.C3H9N/c1-6-9-11-27-19-26(23(4)17-33(44)37-15-10-7-2)12-13-28(27)42-36(47)31-20-30(40-32-14-16-39-43(31)32)35(46)38-21-25(8-3)18-29-24(5)48-22-34(45)41-29;1-2-3-4/h1,8,11,14,16,18,20,28H,3,7,9-10,12-13,15,17,19,21-22H2,2,4-5H3,(H,37,44)(H,38,46)(H,41,45)(H,42,47);2-4H2,1H3/b25-18+,26-23-,27-11+;
InChIKeyLKYQRBXDSMBEKP-RJYLTFNYSA-N
XLogP4.16
TPSA181.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.90
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine with MolForge

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Related Compounds

7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(Z)-2-methylidene-4-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 88267123
7-N-(cyclohexylmethyl)-3-fluoro-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90960933
5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587604
3-fluoro-5-N-[(3-methoxy-3,4,7,8-tetrahydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587678
5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587749
5-methyl-N-(2-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 110111301
7-N-(cyclopentylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587538
ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587748
7-[[[1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]methyl]-N-[[(5E,8Z)-3-methylidene-7,10-dihydro-4H-cycloocta[b][1,4]oxazin-6-yl]methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;formaldehyde
CID 143588118
7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143588185
5-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 110091032
7-methyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 110849729

Frequently Asked Questions

What is the IUPAC name of 7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine?
The IUPAC name of 7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine (CID 143342417) is 7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine.
What is the SMILES notation for 7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine?
The canonical SMILES for 7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine is C#CC/C=C1\C/C(=C(/C)CC(=O)NCCCC)CCC1NC(=O)c1cc(C(=O)NC/C(C=C)=C/C2=C(C)OCC(=O)N2)nc2ccnn12.CCCN.
What is the InChIKey of 7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine?
The InChIKey is LKYQRBXDSMBEKP-RJYLTFNYSA-N. The full InChI is InChI=1S/C36H43N7O5.C3H9N/c1-6-9-11-27-19-26(23(4)17-33(44)37-15-10-7-2)12-13-28(27)42-36(47)31-20-30(40-32-14-16-39-43(31)32)35(46)38-21-25(8-3)18-29-24(5)48-22-34(45)41-29;1-2-3-4/h1,8,11,14,16,18,20,28H,3,7,9-10,12-13,15,17,19,21-22H2,2,4-5H3,(H,37,44)(H,38,46)(H,41,45)(H,42,47);2-4H2,1H3/b25-18+,26-23-,27-11+;.
What are the key properties of 7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine?
7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine has a molecular weight of 712.90 g/mol, XLogP of 4.16, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine is sourced from PubChem (CID 143342417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).