1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C34H41F3N6O2S — CID 118886383

IUPAC1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)(CO)CC1CCCCC1
InChIInChI=1S/C34H41F3N6O2S/c1-22-24(7-8-30-28(22)13-26(17-38)43(30)19-33(45,20-44)15-23-5-3-2-4-6-23)18-42-11-9-25(10-12-42)41-31-29-14-27(16-34(35,36)37)46-32(29)40-21-39-31/h7-8,13-14,21,23,25,44-45H,2-6,9-12,15-16,18-20H2,1H3,(H,39,40,41)
InChIKeyOYNPQJOQVXFUAX-UHFFFAOYSA-N
MW654.80 g/mol
LogP6.70
Rot. Bonds10

About 1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 118886383) has the molecular formula C34H41F3N6O2S and a molecular weight of 654.80 g/mol. Its IUPAC name is 1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
PubChem CID118886383
Molecular FormulaC34H41F3N6O2S
Molecular Weight654.80 g/mol
Exact Mass654.30
IUPAC Name1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)(CO)CC1CCCCC1
InChIInChI=1S/C34H41F3N6O2S/c1-22-24(7-8-30-28(22)13-26(17-38)43(30)19-33(45,20-44)15-23-5-3-2-4-6-23)18-42-11-9-25(10-12-42)41-31-29-14-27(16-34(35,36)37)46-32(29)40-21-39-31/h7-8,13-14,21,23,25,44-45H,2-6,9-12,15-16,18-20H2,1H3,(H,39,40,41)
InChIKeyOYNPQJOQVXFUAX-UHFFFAOYSA-N
XLogP6.70
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 118886383) is 1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)(CO)CC1CCCCC1.
What is the InChIKey of 1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The InChIKey is OYNPQJOQVXFUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N6O2S/c1-22-24(7-8-30-28(22)13-26(17-38)43(30)19-33(45,20-44)15-23-5-3-2-4-6-23)18-42-11-9-25(10-12-42)41-31-29-14-27(16-34(35,36)37)46-32(29)40-21-39-31/h7-8,13-14,21,23,25,44-45H,2-6,9-12,15-16,18-20H2,1H3,(H,39,40,41).
What are the key properties of 1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 654.80 g/mol, XLogP of 6.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylmethyl)-2,3-dihydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 118886383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).