1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid

C52H68N14O7 — CID 161457221

IUPAC1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid
SMILESC=CC(=O)NCC(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.C=CC(=O)O.CC(C)c1cnn2c(NCc3cccc(CC(=O)CN)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C26H33N7O3.C23H31N7O2.C3H4O2/c1-4-23(35)27-15-21(34)13-18-6-5-7-19(12-18)14-28-26-32-25(30-20-8-10-36-11-9-20)31-24-22(17(2)3)16-29-33(24)26;1-15(2)20-14-26-30-21(20)28-22(27-18-6-8-32-9-7-18)29-23(30)25-13-17-5-3-4-16(10-17)11-19(31)12-24;1-2-3(4)5/h4-7,12,16-17,20H,1,8-11,13-15H2,2-3H3,(H,27,35)(H2,28,30,31,32);3-5,10,14-15,18H,6-9,11-13,24H2,1-2H3,(H2,25,27,28,29);2H,1H2,(H,4,5)
InChIKeyWBHVTBHCIQOWIB-UHFFFAOYSA-N
MW1001.21 g/mol
LogP5.64
Rot. Bonds21

About 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid

1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid (PubChem CID 161457221) has the molecular formula C52H68N14O7 and a molecular weight of 1001.21 g/mol. Its IUPAC name is 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid.

Molecular Properties

Compound Name1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid
PubChem CID161457221
Molecular FormulaC52H68N14O7
Molecular Weight1001.21 g/mol
Exact Mass1000.54
IUPAC Name1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid
SMILESC=CC(=O)NCC(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.C=CC(=O)O.CC(C)c1cnn2c(NCc3cccc(CC(=O)CN)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C26H33N7O3.C23H31N7O2.C3H4O2/c1-4-23(35)27-15-21(34)13-18-6-5-7-19(12-18)14-28-26-32-25(30-20-8-10-36-11-9-20)31-24-22(17(2)3)16-29-33(24)26;1-15(2)20-14-26-30-21(20)28-22(27-18-6-8-32-9-7-18)29-23(30)25-13-17-5-3-4-16(10-17)11-19(31)12-24;1-2-3(4)5/h4-7,12,16-17,20H,1,8-11,13-15H2,2-3H3,(H,27,35)(H2,28,30,31,32);3-5,10,14-15,18H,6-9,11-13,24H2,1-2H3,(H2,25,27,28,29);2H,1H2,(H,4,5)
InChIKeyWBHVTBHCIQOWIB-UHFFFAOYSA-N
XLogP5.64
TPSA279.30 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001001.21
LogP ≤ 55.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid?
The IUPAC name of 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid (CID 161457221) is 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid.
What is the SMILES notation for 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid?
The canonical SMILES for 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid is C=CC(=O)NCC(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.C=CC(=O)O.CC(C)c1cnn2c(NCc3cccc(CC(=O)CN)c3)nc(NC3CCOCC3)nc12.
What is the InChIKey of 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid?
The InChIKey is WBHVTBHCIQOWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3.C23H31N7O2.C3H4O2/c1-4-23(35)27-15-21(34)13-18-6-5-7-19(12-18)14-28-26-32-25(30-20-8-10-36-11-9-20)31-24-22(17(2)3)16-29-33(24)26;1-15(2)20-14-26-30-21(20)28-22(27-18-6-8-32-9-7-18)29-23(30)25-13-17-5-3-4-16(10-17)11-19(31)12-24;1-2-3(4)5/h4-7,12,16-17,20H,1,8-11,13-15H2,2-3H3,(H,27,35)(H2,28,30,31,32);3-5,10,14-15,18H,6-9,11-13,24H2,1-2H3,(H2,25,27,28,29);2H,1H2,(H,4,5).
What are the key properties of 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid?
1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid has a molecular weight of 1001.21 g/mol, XLogP of 5.64, 21 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide;prop-2-enoic acid is sourced from PubChem (CID 161457221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).