3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine

C40H35F3N16+2 — CID 155706511

IUPAC3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine
SMILESC[C@@H](Nc1nc[n+](CC(Nc2nc[n+](C3CC3(Nc3ncnc4nc[nH]c34)c3ccccc3)c3nc[nH]c23)c2ccccc2)c2[nH]c(C(F)(F)F)cc12)c1cncnc1
InChIInChI=1S/C40H33F3N16/c1-23(25-14-44-17-45-15-25)54-33-27-12-29(40(41,42)43)56-37(27)58(21-52-33)16-28(24-8-4-2-5-9-24)55-35-32-38(51-19-47-32)59(22-53-35)30-13-39(30,26-10-6-3-7-11-26)57-36-31-34(48-18-46-31)49-20-50-36/h2-12,14-15,17-23,28,30H,13,16H2,1H3,(H4,46,47,48,49,50,51,54,55,56,57)/p+2/t23-,28?,30?,39?/m1/s1
InChIKeyGTXLZLIIXFOJRU-NLHHPGCWSA-P
MW796.83 g/mol
LogP5.86
Rot. Bonds12

About 3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine

3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine (PubChem CID 155706511) has the molecular formula C40H35F3N16+2 and a molecular weight of 796.83 g/mol. Its IUPAC name is 3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine.

Molecular Properties

Compound Name3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine
PubChem CID155706511
Molecular FormulaC40H35F3N16+2
Molecular Weight796.83 g/mol
Exact Mass796.32
IUPAC Name3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine
SMILESC[C@@H](Nc1nc[n+](CC(Nc2nc[n+](C3CC3(Nc3ncnc4nc[nH]c34)c3ccccc3)c3nc[nH]c23)c2ccccc2)c2[nH]c(C(F)(F)F)cc12)c1cncnc1
InChIInChI=1S/C40H33F3N16/c1-23(25-14-44-17-45-15-25)54-33-27-12-29(40(41,42)43)56-37(27)58(21-52-33)16-28(24-8-4-2-5-9-24)55-35-32-38(51-19-47-32)59(22-53-35)30-13-39(30,26-10-6-3-7-11-26)57-36-31-34(48-18-46-31)49-20-50-36/h2-12,14-15,17-23,28,30H,13,16H2,1H3,(H4,46,47,48,49,50,51,54,55,56,57)/p+2/t23-,28?,30?,39?/m1/s1
InChIKeyGTXLZLIIXFOJRU-NLHHPGCWSA-P
XLogP5.86
TPSA194.34 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500796.83
LogP ≤ 55.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine with MolForge

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Related Compounds

(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
CID 68947304
BN-81,644
CID 9802572
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
9-Cyclopentyl-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrido[4,5]pyrrolo[1,2-D]pyrimidin-2-Amine
CID 44132585
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339437
US11420970, Example 198
CID 156073186
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
12-[4-(Piperidin-1-ylmethyl)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44546493
4-(1-Methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58266791
8-(4-methylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299617

Frequently Asked Questions

What is the IUPAC name of 3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine?
The IUPAC name of 3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine (CID 155706511) is 3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine.
What is the SMILES notation for 3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine?
The canonical SMILES for 3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine is C[C@@H](Nc1nc[n+](CC(Nc2nc[n+](C3CC3(Nc3ncnc4nc[nH]c34)c3ccccc3)c3nc[nH]c23)c2ccccc2)c2[nH]c(C(F)(F)F)cc12)c1cncnc1.
What is the InChIKey of 3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine?
The InChIKey is GTXLZLIIXFOJRU-NLHHPGCWSA-P. The full InChI is InChI=1S/C40H33F3N16/c1-23(25-14-44-17-45-15-25)54-33-27-12-29(40(41,42)43)56-37(27)58(21-52-33)16-28(24-8-4-2-5-9-24)55-35-32-38(51-19-47-32)59(22-53-35)30-13-39(30,26-10-6-3-7-11-26)57-36-31-34(48-18-46-31)49-20-50-36/h2-12,14-15,17-23,28,30H,13,16H2,1H3,(H4,46,47,48,49,50,51,54,55,56,57)/p+2/t23-,28?,30?,39?/m1/s1.
What are the key properties of 3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine?
3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine has a molecular weight of 796.83 g/mol, XLogP of 5.86, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine is sourced from PubChem (CID 155706511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).