2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine

C29H31F6N11 — CID 170432926

IUPAC2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
SMILESC[C@@H]1CN(c2nc3nncn3c3c2ncn3CCN(C)C)[C@@H](C)CN1C(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C29H31F6N11/c1-17-14-45(25-23-26(46-16-39-41-27(46)40-25)43(15-38-23)10-9-42(3)4)18(2)13-44(17)24(21-7-5-19(11-36-21)28(30,31)32)22-8-6-20(12-37-22)29(33,34)35/h5-8,11-12,15-18,24H,9-10,13-14H2,1-4H3/t17-,18+/m1/s1
InChIKeyLHEZNLMCYDAPTO-MSOLQXFVSA-N
MW647.63 g/mol
LogP4.55
Rot. Bonds7

About 2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine

2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine (PubChem CID 170432926) has the molecular formula C29H31F6N11 and a molecular weight of 647.63 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
PubChem CID170432926
Molecular FormulaC29H31F6N11
Molecular Weight647.63 g/mol
Exact Mass647.27
IUPAC Name2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
SMILESC[C@@H]1CN(c2nc3nncn3c3c2ncn3CCN(C)C)[C@@H](C)CN1C(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C29H31F6N11/c1-17-14-45(25-23-26(46-16-39-41-27(46)40-25)43(15-38-23)10-9-42(3)4)18(2)13-44(17)24(21-7-5-19(11-36-21)28(30,31)32)22-8-6-20(12-37-22)29(33,34)35/h5-8,11-12,15-18,24H,9-10,13-14H2,1-4H3/t17-,18+/m1/s1
InChIKeyLHEZNLMCYDAPTO-MSOLQXFVSA-N
XLogP4.55
TPSA96.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.63
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine (CID 170432926) is 2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine is C[C@@H]1CN(c2nc3nncn3c3c2ncn3CCN(C)C)[C@@H](C)CN1C(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine?
The InChIKey is LHEZNLMCYDAPTO-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H31F6N11/c1-17-14-45(25-23-26(46-16-39-41-27(46)40-25)43(15-38-23)10-9-42(3)4)18(2)13-44(17)24(21-7-5-19(11-36-21)28(30,31)32)22-8-6-20(12-37-22)29(33,34)35/h5-8,11-12,15-18,24H,9-10,13-14H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of 2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine?
2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine has a molecular weight of 647.63 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-4-[bis[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 170432926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).