7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one

C45H38N8O4 — CID 158569049

IUPAC7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one
SMILESCOC(=O)Cc1ccccc1.Cc1ccc(-c2cc3ncc(C=O)c(N)n3n2)cc1.Cc1ccc(-c2cc3ncc4cc(-c5ccccc5)c(=O)[nH]c4n3n2)cc1
InChIInChI=1S/C22H16N4O.C14H12N4O.C9H10O2/c1-14-7-9-16(10-8-14)19-12-20-23-13-17-11-18(15-5-3-2-4-6-15)22(27)24-21(17)26(20)25-19;1-9-2-4-10(5-3-9)12-6-13-16-7-11(8-19)14(15)18(13)17-12;1-11-9(10)7-8-5-3-2-4-6-8/h2-13H,1H3,(H,24,27);2-8H,15H2,1H3;2-6H,7H2,1H3
InChIKeyHRVVQQHYSATUIL-UHFFFAOYSA-N
MW754.85 g/mol
LogP7.71
Rot. Bonds6

About 7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one

7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one (PubChem CID 158569049) has the molecular formula C45H38N8O4 and a molecular weight of 754.85 g/mol. Its IUPAC name is 7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one.

Molecular Properties

Compound Name7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one
PubChem CID158569049
Molecular FormulaC45H38N8O4
Molecular Weight754.85 g/mol
Exact Mass754.30
IUPAC Name7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one
SMILESCOC(=O)Cc1ccccc1.Cc1ccc(-c2cc3ncc(C=O)c(N)n3n2)cc1.Cc1ccc(-c2cc3ncc4cc(-c5ccccc5)c(=O)[nH]c4n3n2)cc1
InChIInChI=1S/C22H16N4O.C14H12N4O.C9H10O2/c1-14-7-9-16(10-8-14)19-12-20-23-13-17-11-18(15-5-3-2-4-6-15)22(27)24-21(17)26(20)25-19;1-9-2-4-10(5-3-9)12-6-13-16-7-11(8-19)14(15)18(13)17-12;1-11-9(10)7-8-5-3-2-4-6-8/h2-13H,1H3,(H,24,27);2-8H,15H2,1H3;2-6H,7H2,1H3
InChIKeyHRVVQQHYSATUIL-UHFFFAOYSA-N
XLogP7.71
TPSA162.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one with MolForge

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Related Compounds

N-[3-[1-[[4-(3-cyanooxetan-3-yl)phenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357963
N-[3-(4-methylphenyl)-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90275572
methyl N-[[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]cyclohexyl]methyl]carbamate
CID 90275573
tert-butyl 2-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetate
CID 129242933
ethyl 4-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoate
CID 129243339
N-[3-[3-[3,5-bis[(dimethylamino)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[3-(3,5-diformylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide;methane
CID 160391726
methyl 2-[4-[3-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]phenyl]acetate
CID 168187315
1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide
CID 25064989
N,N'-bis{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-4,4'-biphenyldicarboxamide
CID 25064991
N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide
CID 25065397
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide
CID 25066849
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide
CID 25067051

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one?
The IUPAC name of 7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one (CID 158569049) is 7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one.
What is the SMILES notation for 7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one?
The canonical SMILES for 7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one is COC(=O)Cc1ccccc1.Cc1ccc(-c2cc3ncc(C=O)c(N)n3n2)cc1.Cc1ccc(-c2cc3ncc4cc(-c5ccccc5)c(=O)[nH]c4n3n2)cc1.
What is the InChIKey of 7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one?
The InChIKey is HRVVQQHYSATUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O.C14H12N4O.C9H10O2/c1-14-7-9-16(10-8-14)19-12-20-23-13-17-11-18(15-5-3-2-4-6-15)22(27)24-21(17)26(20)25-19;1-9-2-4-10(5-3-9)12-6-13-16-7-11(8-19)14(15)18(13)17-12;1-11-9(10)7-8-5-3-2-4-6-8/h2-13H,1H3,(H,24,27);2-8H,15H2,1H3;2-6H,7H2,1H3.
What are the key properties of 7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one?
7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one has a molecular weight of 754.85 g/mol, XLogP of 7.71, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one is sourced from PubChem (CID 158569049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).