ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

C46H60F6N12O2 — CID 144740253

IUPACethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC.CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCCC3C)n2)CC1.CC(=O)N1CCCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCCC3C)n2)C1
InChIInChI=1S/2C22H27F3N6O.C2H6/c1-14-5-3-10-31(14)21-27-18(16-6-4-9-30(13-16)15(2)32)12-20(29-21)28-19-11-17(7-8-26-19)22(23,24)25;1-14-4-3-9-31(14)21-27-18(16-6-10-30(11-7-16)15(2)32)13-20(29-21)28-19-12-17(5-8-26-19)22(23,24)25;1-2/h7-8,11-12,14,16H,3-6,9-10,13H2,1-2H3,(H,26,27,28,29);5,8,12-14,16H,3-4,6-7,9-11H2,1-2H3,(H,26,27,28,29);1-2H3
InChIKeyMBIDCYCVGUWQMA-UHFFFAOYSA-N
MW927.06 g/mol
LogP9.72
Rot. Bonds8

About ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 144740253) has the molecular formula C46H60F6N12O2 and a molecular weight of 927.06 g/mol. Its IUPAC name is ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID144740253
Molecular FormulaC46H60F6N12O2
Molecular Weight927.06 g/mol
Exact Mass926.49
IUPAC Nameethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC.CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCCC3C)n2)CC1.CC(=O)N1CCCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCCC3C)n2)C1
InChIInChI=1S/2C22H27F3N6O.C2H6/c1-14-5-3-10-31(14)21-27-18(16-6-4-9-30(13-16)15(2)32)12-20(29-21)28-19-11-17(7-8-26-19)22(23,24)25;1-14-4-3-9-31(14)21-27-18(16-6-10-30(11-7-16)15(2)32)13-20(29-21)28-19-12-17(5-8-26-19)22(23,24)25;1-2/h7-8,11-12,14,16H,3-6,9-10,13H2,1-2H3,(H,26,27,28,29);5,8,12-14,16H,3-4,6-7,9-11H2,1-2H3,(H,26,27,28,29);1-2H3
InChIKeyMBIDCYCVGUWQMA-UHFFFAOYSA-N
XLogP9.72
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.06
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-(3,3-Difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685391
1-[4-[2-Morpholin-4-yl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685483
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685497
1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 119099002
1-[4-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 119099014
(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
CID 139269318
4-[methyl(2-pyridin-2-ylethyl)amino]-N,2-dipyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71452326
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1-(5-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxamide
CID 73671215
1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 86304457
2-Imidazol-1-yl-1-{3-[2-(2-methyl-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-pyrrolidin-1-yl}-ethanone
CID 86341974
3-Oxo-3-{4-[2-pyrrolidin-1-yl-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-propionitrile
CID 86342447
1-{4-[6-(4-Trifluoromethyl-pyridin-2-ylamino)-2-(3-trifluoromethyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 86342481

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 144740253) is ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is CC.CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCCC3C)n2)CC1.CC(=O)N1CCCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCCC3C)n2)C1.
What is the InChIKey of ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is MBIDCYCVGUWQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H27F3N6O.C2H6/c1-14-5-3-10-31(14)21-27-18(16-6-4-9-30(13-16)15(2)32)12-20(29-21)28-19-11-17(7-8-26-19)22(23,24)25;1-14-4-3-9-31(14)21-27-18(16-6-10-30(11-7-16)15(2)32)13-20(29-21)28-19-12-17(5-8-26-19)22(23,24)25;1-2/h7-8,11-12,14,16H,3-6,9-10,13H2,1-2H3,(H,26,27,28,29);5,8,12-14,16H,3-4,6-7,9-11H2,1-2H3,(H,26,27,28,29);1-2H3.
What are the key properties of ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 927.06 g/mol, XLogP of 9.72, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 144740253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).