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

C60H79ClN14O6 — CID 160648566

IUPAC1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCCCC1C(=O)Cc1cccc(CNc2nc(N[C@H]3CCCOC3)nc3c(C(C)C)cnn23)c1.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCCN4)c3)nc(N[C@H]3CCCOC3)nc12
InChIInChI=1S/C30H39N7O3.C27H37N7O2.C3H3ClO/c1-4-27(39)36-13-6-5-12-25(36)26(38)16-21-9-7-10-22(15-21)17-31-30-35-29(33-23-11-8-14-40-19-23)34-28-24(20(2)3)18-32-37(28)30;1-18(2)22-16-30-34-25(22)32-26(31-21-9-6-12-36-17-21)33-27(34)29-15-20-8-5-7-19(13-20)14-24(35)23-10-3-4-11-28-23;1-2-3(4)5/h4,7,9-10,15,18,20,23,25H,1,5-6,8,11-14,16-17,19H2,2-3H3,(H2,31,33,34,35);5,7-8,13,16,18,21,23,28H,3-4,6,9-12,14-15,17H2,1-2H3,(H2,29,31,32,33);2H,1H2/t23-,25?;21-,23?;/m00./s1
InChIKeyRKCORVUNWXLIDB-NCVLXPOLSA-N
MW1127.84 g/mol
LogP8.77
Rot. Bonds20

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

1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride (PubChem CID 160648566) has the molecular formula C60H79ClN14O6 and a molecular weight of 1127.84 g/mol. Its IUPAC name is 1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride.

Molecular Properties

Compound Name1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride
PubChem CID160648566
Molecular FormulaC60H79ClN14O6
Molecular Weight1127.84 g/mol
Exact Mass1126.60
IUPAC Name1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCCCC1C(=O)Cc1cccc(CNc2nc(N[C@H]3CCCOC3)nc3c(C(C)C)cnn23)c1.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCCN4)c3)nc(N[C@H]3CCCOC3)nc12
InChIInChI=1S/C30H39N7O3.C27H37N7O2.C3H3ClO/c1-4-27(39)36-13-6-5-12-25(36)26(38)16-21-9-7-10-22(15-21)17-31-30-35-29(33-23-11-8-14-40-19-23)34-28-24(20(2)3)18-32-37(28)30;1-18(2)22-16-30-34-25(22)32-26(31-21-9-6-12-36-17-21)33-27(34)29-15-20-8-5-7-19(13-20)14-24(35)23-10-3-4-11-28-23;1-2-3(4)5/h4,7,9-10,15,18,20,23,25H,1,5-6,8,11-14,16-17,19H2,2-3H3,(H2,31,33,34,35);5,7-8,13,16,18,21,23,28H,3-4,6,9-12,14-15,17H2,1-2H3,(H2,29,31,32,33);2H,1H2/t23-,25?;21-,23?;/m00./s1
InChIKeyRKCORVUNWXLIDB-NCVLXPOLSA-N
XLogP8.77
TPSA236.29 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.84
LogP ≤ 58.77
H-Bond Donors ≤ 55
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 1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride?
The IUPAC name of 1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride (CID 160648566) is 1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride.
What is the SMILES notation for 1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride?
The canonical SMILES for 1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCCCC1C(=O)Cc1cccc(CNc2nc(N[C@H]3CCCOC3)nc3c(C(C)C)cnn23)c1.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCCN4)c3)nc(N[C@H]3CCCOC3)nc12.
What is the InChIKey of 1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride?
The InChIKey is RKCORVUNWXLIDB-NCVLXPOLSA-N. The full InChI is InChI=1S/C30H39N7O3.C27H37N7O2.C3H3ClO/c1-4-27(39)36-13-6-5-12-25(36)26(38)16-21-9-7-10-22(15-21)17-31-30-35-29(33-23-11-8-14-40-19-23)34-28-24(20(2)3)18-32-37(28)30;1-18(2)22-16-30-34-25(22)32-26(31-21-9-6-12-36-17-21)33-27(34)29-15-20-8-5-7-19(13-20)14-24(35)23-10-3-4-11-28-23;1-2-3(4)5/h4,7,9-10,15,18,20,23,25H,1,5-6,8,11-14,16-17,19H2,2-3H3,(H2,31,33,34,35);5,7-8,13,16,18,21,23,28H,3-4,6,9-12,14-15,17H2,1-2H3,(H2,29,31,32,33);2H,1H2/t23-,25?;21-,23?;/m00./s1.
What are the key properties of 1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride?
1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride has a molecular weight of 1127.84 g/mol, XLogP of 8.77, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-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;2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone;prop-2-enoyl chloride is sourced from PubChem (CID 160648566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).