4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid

C59H79N15O7 — CID 157413246

IUPAC4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid
SMILESC=CC(=O)N1CCCC(C(=O)Cc2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1.C=CC(=O)N1CCCC(C(=O)O)C1.CC(C)c1cnn2c(NCc3cccc(N)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C30H39N7O3.C20H27N7O.C9H13NO3/c1-4-27(39)36-12-6-9-23(19-36)26(38)16-21-7-5-8-22(15-21)17-31-30-35-29(33-24-10-13-40-14-11-24)34-28-25(20(2)3)18-32-37(28)30;1-13(2)17-12-23-27-18(17)25-19(24-16-6-8-28-9-7-16)26-20(27)22-11-14-4-3-5-15(21)10-14;1-2-8(11)10-5-3-4-7(6-10)9(12)13/h4-5,7-8,15,18,20,23-24H,1,6,9-14,16-17,19H2,2-3H3,(H2,31,33,34,35);3-5,10,12-13,16H,6-9,11,21H2,1-2H3,(H2,22,24,25,26);2,7H,1,3-6H2,(H,12,13)
InChIKeyBONQWHFYNPRDBD-UHFFFAOYSA-N
MW1110.38 g/mol
LogP7.52
Rot. Bonds18

About 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid

4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid (PubChem CID 157413246) has the molecular formula C59H79N15O7 and a molecular weight of 1110.38 g/mol. Its IUPAC name is 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid
PubChem CID157413246
Molecular FormulaC59H79N15O7
Molecular Weight1110.38 g/mol
Exact Mass1109.63
IUPAC Name4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid
SMILESC=CC(=O)N1CCCC(C(=O)Cc2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1.C=CC(=O)N1CCCC(C(=O)O)C1.CC(C)c1cnn2c(NCc3cccc(N)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C30H39N7O3.C20H27N7O.C9H13NO3/c1-4-27(39)36-12-6-9-23(19-36)26(38)16-21-7-5-8-22(15-21)17-31-30-35-29(33-24-10-13-40-14-11-24)34-28-25(20(2)3)18-32-37(28)30;1-13(2)17-12-23-27-18(17)25-19(24-16-6-8-28-9-7-16)26-20(27)22-11-14-4-3-5-15(21)10-14;1-2-8(11)10-5-3-4-7(6-10)9(12)13/h4-5,7-8,15,18,20,23-24H,1,6,9-14,16-17,19H2,2-3H3,(H2,31,33,34,35);3-5,10,12-13,16H,6-9,11,21H2,1-2H3,(H2,22,24,25,26);2,7H,1,3-6H2,(H,12,13)
InChIKeyBONQWHFYNPRDBD-UHFFFAOYSA-N
XLogP7.52
TPSA273.75 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001110.38
LogP ≤ 57.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide
CID 146396621
4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide
CID 146396677
6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide
CID 146396686
6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide
CID 146396688
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptanamide
CID 153403663
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide
CID 152921700
1-acryloyl-N-(3-(((8-isopropyl-2-((tetrahydro-2H-pyran-4-yl)amino)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)methyl)phenyl)piperidine-3-carboxamide
CID 122517713
1-acryloyl-N-(3-(1-((8-isopropyl-2-((1-methylpiperidin-4-yl)oxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)ethyl)phenyl)piperidine-3-carboxamide
CID 122517742
(E)-N-(3-(((8-isopropyl-2-((tetrahydro-2H-pyran-4-yl)amino)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)methyl)phenyl)-1-(4-(pyrrolidin-1-yl)but-2-enoyl)piperidine-2-carboxamide
CID 122517848
(E)-1-(4-(dimethylamino)but-2-enoyl)-N-(3-(1-((8-isopropyl-2-((tetrahydro-2H-pyran-4-yl)amino)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)ethyl)phenyl) piperidine-3-carboxamide
CID 122536799
1-acryloyl-N-(3-(1-((8-isopropyl-2-((tetrahydro-2H-pyran-4-yl)amino)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)ethyl)phenyl)piperidine-3-carboxamide
CID 122517738
1,1-dimethylethyl 4-[(5'-{[({6-[({[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}amino)carbonyl]-2-pyridinyl}carbonyl)amino]methyl}-2'-fluoro-3-biphenylyl)methyl]-1-piperidinecarboxylate
CID 68639981

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid?
The IUPAC name of 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid (CID 157413246) is 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid.
What is the SMILES notation for 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid?
The canonical SMILES for 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid is C=CC(=O)N1CCCC(C(=O)Cc2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1.C=CC(=O)N1CCCC(C(=O)O)C1.CC(C)c1cnn2c(NCc3cccc(N)c3)nc(NC3CCOCC3)nc12.
What is the InChIKey of 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid?
The InChIKey is BONQWHFYNPRDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3.C20H27N7O.C9H13NO3/c1-4-27(39)36-12-6-9-23(19-36)26(38)16-21-7-5-8-22(15-21)17-31-30-35-29(33-24-10-13-40-14-11-24)34-28-25(20(2)3)18-32-37(28)30;1-13(2)17-12-23-27-18(17)25-19(24-16-6-8-28-9-7-16)26-20(27)22-11-14-4-3-5-15(21)10-14;1-2-8(11)10-5-3-4-7(6-10)9(12)13/h4-5,7-8,15,18,20,23-24H,1,6,9-14,16-17,19H2,2-3H3,(H2,31,33,34,35);3-5,10,12-13,16H,6-9,11,21H2,1-2H3,(H2,22,24,25,26);2,7H,1,3-6H2,(H,12,13).
What are the key properties of 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid?
4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid has a molecular weight of 1110.38 g/mol, XLogP of 7.52, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;1-prop-2-enoylpiperidine-3-carboxylic acid is sourced from PubChem (CID 157413246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).