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

C28H35N7O3 — CID 143588119

IUPAC7-[[[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
SMILESC=C1COC2=C(/C=C(/CNC(=O)c3cc(CNC(C(=O)N4CCC4)C(C)C)n4nccc4n3)C/C=C\C2)N1
InChIInChI=1S/C28H35N7O3/c1-18(2)26(28(37)34-11-6-12-34)29-16-21-14-23(33-25-9-10-31-35(21)25)27(36)30-15-20-7-4-5-8-24-22(13-20)32-19(3)17-38-24/h4-5,9-10,13-14,18,26,29,32H,3,6-8,11-12,15-17H2,1-2H3,(H,30,36)/b5-4-,20-13+
InChIKeyNHTVXMBFCQOQHP-LYOOVXQVSA-N
MW517.63 g/mol
LogP2.43
Rot. Bonds8

About 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

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 (PubChem CID 143588119) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[[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
PubChem CID143588119
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name7-[[[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
SMILESC=C1COC2=C(/C=C(/CNC(=O)c3cc(CNC(C(=O)N4CCC4)C(C)C)n4nccc4n3)C/C=C\C2)N1
InChIInChI=1S/C28H35N7O3/c1-18(2)26(28(37)34-11-6-12-34)29-16-21-14-23(33-25-9-10-31-35(21)25)27(36)30-15-20-7-4-5-8-24-22(13-20)32-19(3)17-38-24/h4-5,9-10,13-14,18,26,29,32H,3,6-8,11-12,15-17H2,1-2H3,(H,30,36)/b5-4-,20-13+
InChIKeyNHTVXMBFCQOQHP-LYOOVXQVSA-N
XLogP2.43
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
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-[(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
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
ethane;7-N-methyl-7-N-[(1-methyl-3,5-dipropylcyclohexyl)methyl]-5-N-[(3-methyl-2-oxo-4,7-dihydrocycloocta[d][1,3]oxazol-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587993
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
5-N-[(Z)-4-(4-ethyl-3-methyl-2-oxo-1,3-oxazol-5-yl)but-3-enyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143588530
5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide
CID 155337178

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 143588119) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1COC2=C(/C=C(/CNC(=O)c3cc(CNC(C(=O)N4CCC4)C(C)C)n4nccc4n3)C/C=C\C2)N1.
What is the InChIKey of 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?
The InChIKey is NHTVXMBFCQOQHP-LYOOVXQVSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-18(2)26(28(37)34-11-6-12-34)29-16-21-14-23(33-25-9-10-31-35(21)25)27(36)30-15-20-7-4-5-8-24-22(13-20)32-19(3)17-38-24/h4-5,9-10,13-14,18,26,29,32H,3,6-8,11-12,15-17H2,1-2H3,(H,30,36)/b5-4-,20-13+.
What are the key properties of 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?
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 has a molecular weight of 517.63 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143588119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).