1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine

C26H33FN8 — CID 170433600

IUPAC1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine
SMILESCC(C)[C@H](c1ccc(F)cc1)N1C[C@H](C)N(c2nc3nncn3c3c2ncn3CC2CC2)C[C@H]1C
InChIInChI=1S/C26H33FN8/c1-16(2)23(20-7-9-21(27)10-8-20)33-11-18(4)34(12-17(33)3)24-22-25(35-15-29-31-26(35)30-24)32(14-28-22)13-19-5-6-19/h7-10,14-19,23H,5-6,11-13H2,1-4H3/t17-,18+,23-/m1/s1
InChIKeyBQEWVZLWHCBCNG-IEGUWTFLSA-N
MW476.60 g/mol
LogP4.32
Rot. Bonds6

About 1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine

1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine (PubChem CID 170433600) has the molecular formula C26H33FN8 and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine
PubChem CID170433600
Molecular FormulaC26H33FN8
Molecular Weight476.60 g/mol
Exact Mass476.28
IUPAC Name1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine
SMILESCC(C)[C@H](c1ccc(F)cc1)N1C[C@H](C)N(c2nc3nncn3c3c2ncn3CC2CC2)C[C@H]1C
InChIInChI=1S/C26H33FN8/c1-16(2)23(20-7-9-21(27)10-8-20)33-11-18(4)34(12-17(33)3)24-22-25(35-15-29-31-26(35)30-24)32(14-28-22)13-19-5-6-19/h7-10,14-19,23H,5-6,11-13H2,1-4H3/t17-,18+,23-/m1/s1
InChIKeyBQEWVZLWHCBCNG-IEGUWTFLSA-N
XLogP4.32
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine?
The IUPAC name of 1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine (CID 170433600) is 1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine is CC(C)[C@H](c1ccc(F)cc1)N1C[C@H](C)N(c2nc3nncn3c3c2ncn3CC2CC2)C[C@H]1C.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine?
The InChIKey is BQEWVZLWHCBCNG-IEGUWTFLSA-N. The full InChI is InChI=1S/C26H33FN8/c1-16(2)23(20-7-9-21(27)10-8-20)33-11-18(4)34(12-17(33)3)24-22-25(35-15-29-31-26(35)30-24)32(14-28-22)13-19-5-6-19/h7-10,14-19,23H,5-6,11-13H2,1-4H3/t17-,18+,23-/m1/s1.
What are the key properties of 1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine?
1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine has a molecular weight of 476.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine is sourced from PubChem (CID 170433600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).