ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C40H52F3N13 — CID 144740159

IUPACethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC.Cc1ccnc(Nc2cc(C3CCNCC3)nc(-c3cnn(C)c3)n2)c1.FC(F)(F)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C19H23F3N6.C19H23N7.C2H6/c20-19(21,22)14-5-8-24-16(11-14)26-17-12-15(13-3-6-23-7-4-13)25-18(27-17)28-9-1-2-10-28;1-13-3-8-21-17(9-13)24-18-10-16(14-4-6-20-7-5-14)23-19(25-18)15-11-22-26(2)12-15;1-2/h5,8,11-13,23H,1-4,6-7,9-10H2,(H,24,25,26,27);3,8-12,14,20H,4-7H2,1-2H3,(H,21,23,24,25);1-2H3
InChIKeyLFECKWSKNYMOJT-UHFFFAOYSA-N
MW771.94 g/mol
LogP7.52
Rot. Bonds8

About ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 144740159) has the molecular formula C40H52F3N13 and a molecular weight of 771.94 g/mol. Its IUPAC name is ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Nameethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID144740159
Molecular FormulaC40H52F3N13
Molecular Weight771.94 g/mol
Exact Mass771.44
IUPAC Nameethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC.Cc1ccnc(Nc2cc(C3CCNCC3)nc(-c3cnn(C)c3)n2)c1.FC(F)(F)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C19H23F3N6.C19H23N7.C2H6/c20-19(21,22)14-5-8-24-16(11-14)26-17-12-15(13-3-6-23-7-4-13)25-18(27-17)28-9-1-2-10-28;1-13-3-8-21-17(9-13)24-18-10-16(14-4-6-20-7-5-14)23-19(25-18)15-11-22-26(2)12-15;1-2/h5,8,11-13,23H,1-4,6-7,9-10H2,(H,24,25,26,27);3,8-12,14,20H,4-7H2,1-2H3,(H,21,23,24,25);1-2H3
InChIKeyLFECKWSKNYMOJT-UHFFFAOYSA-N
XLogP7.52
TPSA146.52 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.94
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[(4-aminocyclohexyl)methyl]-N-(3-phenylpropyl)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 68212505
5-[5-(1-methylpiperidin-4-yl)-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 76685062
9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine
CID 118578642
US9670208, Example 115
CID 118216704
4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-(4-((4-(5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)pyrido[2,3-d]pyrimidine
CID 11643074
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224162
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224368
5-phenyl-N-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066387
3-(1-methyl-1H-pyrazol-4-yl)-N-phenyl-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24815996
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-N-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24824518
3-(6-(Ethyl(pyridin-4-ylmethyl)amino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44160079

Frequently Asked Questions

What is the IUPAC name of ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 144740159) is ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is CC.Cc1ccnc(Nc2cc(C3CCNCC3)nc(-c3cnn(C)c3)n2)c1.FC(F)(F)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CCCC3)n2)c1.
What is the InChIKey of ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is LFECKWSKNYMOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6.C19H23N7.C2H6/c20-19(21,22)14-5-8-24-16(11-14)26-17-12-15(13-3-6-23-7-4-13)25-18(27-17)28-9-1-2-10-28;1-13-3-8-21-17(9-13)24-18-10-16(14-4-6-20-7-5-14)23-19(25-18)15-11-22-26(2)12-15;1-2/h5,8,11-13,23H,1-4,6-7,9-10H2,(H,24,25,26,27);3,8-12,14,20H,4-7H2,1-2H3,(H,21,23,24,25);1-2H3.
What are the key properties of ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 771.94 g/mol, XLogP of 7.52, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1-methylpyrazol-4-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine;6-piperidin-4-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 144740159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).