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

C21H24F3N7O2 — CID 18725658

IUPAC(1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
SMILESC[C@H]1C[C@@H](n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24F3N7O2/c1-11-6-14(18(33)17(11)32)31-10-28-16-19(26-9-27-20(16)31)29-13-4-5-30(8-13)15-3-2-12(7-25-15)21(22,23)24/h2-3,7,9-11,13-14,17-18,32-33H,4-6,8H2,1H3,(H,26,27,29)/t11-,13-,14+,17+,18-/m0/s1
InChIKeyDVLNGLMBLPLDMF-CMBFZQBHSA-N
MW463.46 g/mol
LogP2.23
Rot. Bonds4

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

(1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol (PubChem CID 18725658) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
PubChem CID18725658
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name(1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
SMILESC[C@H]1C[C@@H](n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24F3N7O2/c1-11-6-14(18(33)17(11)32)31-10-28-16-19(26-9-27-20(16)31)29-13-4-5-30(8-13)15-3-2-12(7-25-15)21(22,23)24/h2-3,7,9-11,13-14,17-18,32-33H,4-6,8H2,1H3,(H,26,27,29)/t11-,13-,14+,17+,18-/m0/s1
InChIKeyDVLNGLMBLPLDMF-CMBFZQBHSA-N
XLogP2.23
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol (CID 18725658) is (1S,2R,3S,5R)-3-methyl-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 (1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol is C[C@H]1C[C@@H](n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
The InChIKey is DVLNGLMBLPLDMF-CMBFZQBHSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-11-6-14(18(33)17(11)32)31-10-28-16-19(26-9-27-20(16)31)29-13-4-5-30(8-13)15-3-2-12(7-25-15)21(22,23)24/h2-3,7,9-11,13-14,17-18,32-33H,4-6,8H2,1H3,(H,26,27,29)/t11-,13-,14+,17+,18-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol has a molecular weight of 463.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 18725658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).