3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride

C58H77ClN16O6 — CID 157464937

IUPAC3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCC[C@H](NC(=O)c2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1.CC(C)c1cnn2c(NCc3cccc(C(=O)N[C@H]4CCCNC4)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C29H38N8O3.C26H36N8O2.C3H3ClO/c1-4-25(38)36-12-6-9-23(18-36)32-27(39)21-8-5-7-20(15-21)16-30-29-35-28(33-22-10-13-40-14-11-22)34-26-24(19(2)3)17-31-37(26)29;1-17(2)22-16-29-34-23(22)32-25(31-20-8-11-36-12-9-20)33-26(34)28-14-18-5-3-6-19(13-18)24(35)30-21-7-4-10-27-15-21;1-2-3(4)5/h4-5,7-8,15,17,19,22-23H,1,6,9-14,16,18H2,2-3H3,(H,32,39)(H2,30,33,34,35);3,5-6,13,16-17,20-21,27H,4,7-12,14-15H2,1-2H3,(H,30,35)(H2,28,31,32,33);2H,1H2/t23-;21-;/m00./s1
InChIKeyBUIZMDKWVHGLAI-DBDXRPEKSA-N
MW1129.81 g/mol
LogP7.23
Rot. Bonds18

About 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride

3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride (PubChem CID 157464937) has the molecular formula C58H77ClN16O6 and a molecular weight of 1129.81 g/mol. Its IUPAC name is 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride
PubChem CID157464937
Molecular FormulaC58H77ClN16O6
Molecular Weight1129.81 g/mol
Exact Mass1128.59
IUPAC Name3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCC[C@H](NC(=O)c2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1.CC(C)c1cnn2c(NCc3cccc(C(=O)N[C@H]4CCCNC4)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C29H38N8O3.C26H36N8O2.C3H3ClO/c1-4-25(38)36-12-6-9-23(18-36)32-27(39)21-8-5-7-20(15-21)16-30-29-35-28(33-22-10-13-40-14-11-22)34-26-24(19(2)3)17-31-37(26)29;1-17(2)22-16-29-34-23(22)32-25(31-20-8-11-36-12-9-20)33-26(34)28-14-18-5-3-6-19(13-18)24(35)30-21-7-4-10-27-15-21;1-2-3(4)5/h4-5,7-8,15,17,19,22-23H,1,6,9-14,16,18H2,2-3H3,(H,32,39)(H2,30,33,34,35);3,5-6,13,16-17,20-21,27H,4,7-12,14-15H2,1-2H3,(H,30,35)(H2,28,31,32,33);2H,1H2/t23-;21-;/m00./s1
InChIKeyBUIZMDKWVHGLAI-DBDXRPEKSA-N
XLogP7.23
TPSA260.35 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001129.81
LogP ≤ 57.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride?
The IUPAC name of 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride (CID 157464937) is 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride.
What is the SMILES notation for 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride?
The canonical SMILES for 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCC[C@H](NC(=O)c2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1.CC(C)c1cnn2c(NCc3cccc(C(=O)N[C@H]4CCCNC4)c3)nc(NC3CCOCC3)nc12.
What is the InChIKey of 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride?
The InChIKey is BUIZMDKWVHGLAI-DBDXRPEKSA-N. The full InChI is InChI=1S/C29H38N8O3.C26H36N8O2.C3H3ClO/c1-4-25(38)36-12-6-9-23(18-36)32-27(39)21-8-5-7-20(15-21)16-30-29-35-28(33-22-10-13-40-14-11-22)34-26-24(19(2)3)17-31-37(26)29;1-17(2)22-16-29-34-23(22)32-25(31-20-8-11-36-12-9-20)33-26(34)28-14-18-5-3-6-19(13-18)24(35)30-21-7-4-10-27-15-21;1-2-3(4)5/h4-5,7-8,15,17,19,22-23H,1,6,9-14,16,18H2,2-3H3,(H,32,39)(H2,30,33,34,35);3,5-6,13,16-17,20-21,27H,4,7-12,14-15H2,1-2H3,(H,30,35)(H2,28,31,32,33);2H,1H2/t23-;21-;/m00./s1.
What are the key properties of 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride?
3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride has a molecular weight of 1129.81 g/mol, XLogP of 7.23, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-piperidin-3-yl]benzamide;3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide;prop-2-enoyl chloride is sourced from PubChem (CID 157464937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).