1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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

C61H79N13O6 — CID 160865219

IUPAC1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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
SMILESC=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCCCC4)nc4c(C(C)C)cnn34)c2)CC1.C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCNCC4)nc4c(C(C)C)cnn34)c2)CC1
InChIInChI=1S/C31H40N6O3.C30H39N7O3/c1-4-28(39)36-15-13-24(14-16-36)27(38)18-22-9-8-10-23(17-22)19-32-30-35-31(40-25-11-6-5-7-12-25)34-29-26(21(2)3)20-33-37(29)30;1-4-27(39)36-14-10-23(11-15-36)26(38)17-21-6-5-7-22(16-21)18-32-29-35-30(40-24-8-12-31-13-9-24)34-28-25(20(2)3)19-33-37(28)29/h4,8-10,17,20-21,24-25H,1,5-7,11-16,18-19H2,2-3H3,(H,32,34,35);4-7,16,19-20,23-24,31H,1,8-15,17-18H2,2-3H3,(H,32,34,35)
InChIKeySLAFEIGKGNHHSL-UHFFFAOYSA-N
MW1090.39 g/mol
LogP8.63
Rot. Bonds20

About 1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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 (PubChem CID 160865219) has the molecular formula C61H79N13O6 and a molecular weight of 1090.39 g/mol. Its IUPAC name is 1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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.

Molecular Properties

Compound Name1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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
PubChem CID160865219
Molecular FormulaC61H79N13O6
Molecular Weight1090.39 g/mol
Exact Mass1089.63
IUPAC Name1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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
SMILESC=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCCCC4)nc4c(C(C)C)cnn34)c2)CC1.C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCNCC4)nc4c(C(C)C)cnn34)c2)CC1
InChIInChI=1S/C31H40N6O3.C30H39N7O3/c1-4-28(39)36-15-13-24(14-16-36)27(38)18-22-9-8-10-23(17-22)19-32-30-35-31(40-25-11-6-5-7-12-25)34-29-26(21(2)3)20-33-37(29)30;1-4-27(39)36-14-10-23(11-15-36)26(38)17-21-6-5-7-22(16-21)18-32-29-35-30(40-24-8-12-31-13-9-24)34-28-25(20(2)3)19-33-37(28)29/h4,8-10,17,20-21,24-25H,1,5-7,11-16,18-19H2,2-3H3,(H,32,34,35);4-7,16,19-20,23-24,31H,1,8-15,17-18H2,2-3H3,(H,32,34,35)
InChIKeySLAFEIGKGNHHSL-UHFFFAOYSA-N
XLogP8.63
TPSA215.47 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.39
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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 with MolForge

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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
[4-[7-amino-5-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 156014157
(S)-N-(1-acryloylpiperidin-3-yl)-3-(((8-isopropyl-2-((tetrahydro-2H-pyran-4-yl)amino)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)methyl)benzamide
CID 122536908
1-[3-[2-[2-Fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 147083682
1-[2-[2-[3-Fluoro-5-[[[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
CID 147257751
1-[3-[2-[2-Fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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
CID 147293702
1-[4-[2-[3-[[[2-(3-Fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one
CID 147902278

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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?
The IUPAC name of 1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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 (CID 160865219) is 1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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.
What is the SMILES notation for 1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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?
The canonical SMILES for 1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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 is C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCCCC4)nc4c(C(C)C)cnn34)c2)CC1.C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCNCC4)nc4c(C(C)C)cnn34)c2)CC1.
What is the InChIKey of 1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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?
The InChIKey is SLAFEIGKGNHHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3.C30H39N7O3/c1-4-28(39)36-15-13-24(14-16-36)27(38)18-22-9-8-10-23(17-22)19-32-30-35-31(40-25-11-6-5-7-12-25)34-29-26(21(2)3)20-33-37(29)30;1-4-27(39)36-14-10-23(11-15-36)26(38)17-21-6-5-7-22(16-21)18-32-29-35-30(40-24-8-12-31-13-9-24)34-28-25(20(2)3)19-33-37(28)29/h4,8-10,17,20-21,24-25H,1,5-7,11-16,18-19H2,2-3H3,(H,32,34,35);4-7,16,19-20,23-24,31H,1,8-15,17-18H2,2-3H3,(H,32,34,35).
What are the key properties of 1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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 has a molecular weight of 1090.39 g/mol, XLogP of 8.63, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-[[(2-cyclohexyloxy-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-[4-[2-[3-[[(2-piperidin-4-yloxy-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 is sourced from PubChem (CID 160865219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).