3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol

C24H30F3N7O3 — CID 70341720

IUPAC3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
SMILESCC(C)OCC1CC(n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)C(O)C1O
InChIInChI=1S/C24H30F3N7O3/c1-13(2)37-10-14-7-17(21(36)20(14)35)34-12-31-19-22(29-11-30-23(19)34)32-16-5-6-33(9-16)18-4-3-15(8-28-18)24(25,26)27/h3-4,8,11-14,16-17,20-21,35-36H,5-7,9-10H2,1-2H3,(H,29,30,32)/t14?,16-,17?,20?,21?/m0/s1
InChIKeyUOPKVEIYMNJAFL-ZOFPASENSA-N
MW521.54 g/mol
LogP2.64
Rot. Bonds7

About 3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol

3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol (PubChem CID 70341720) has the molecular formula C24H30F3N7O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
PubChem CID70341720
Molecular FormulaC24H30F3N7O3
Molecular Weight521.54 g/mol
Exact Mass521.24
IUPAC Name3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
SMILESCC(C)OCC1CC(n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)C(O)C1O
InChIInChI=1S/C24H30F3N7O3/c1-13(2)37-10-14-7-17(21(36)20(14)35)34-12-31-19-22(29-11-30-23(19)34)32-16-5-6-33(9-16)18-4-3-15(8-28-18)24(25,26)27/h3-4,8,11-14,16-17,20-21,35-36H,5-7,9-10H2,1-2H3,(H,29,30,32)/t14?,16-,17?,20?,21?/m0/s1
InChIKeyUOPKVEIYMNJAFL-ZOFPASENSA-N
XLogP2.64
TPSA121.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
The IUPAC name of 3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol (CID 70341720) is 3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol.
What is the SMILES notation for 3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
The canonical SMILES for 3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol is CC(C)OCC1CC(n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)C(O)C1O.
What is the InChIKey of 3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
The InChIKey is UOPKVEIYMNJAFL-ZOFPASENSA-N. The full InChI is InChI=1S/C24H30F3N7O3/c1-13(2)37-10-14-7-17(21(36)20(14)35)34-12-31-19-22(29-11-30-23(19)34)32-16-5-6-33(9-16)18-4-3-15(8-28-18)24(25,26)27/h3-4,8,11-14,16-17,20-21,35-36H,5-7,9-10H2,1-2H3,(H,29,30,32)/t14?,16-,17?,20?,21?/m0/s1.
What are the key properties of 3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol has a molecular weight of 521.54 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 70341720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).