(3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C21H21ClF2N6O3 — CID 118472399

IUPAC(3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2n1nnc2c(N[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nc(Cl)nc21
InChIInChI=1S/C21H21ClF2N6O3/c1-21(2)32-16-13(7-14(31)17(16)33-21)30-19-15(28-29-30)18(26-20(22)27-19)25-12-6-9(12)8-3-4-10(23)11(24)5-8/h3-5,9,12-14,16-17,31H,6-7H2,1-2H3,(H,25,26,27)/t9-,12+,13+,14-,16-,17+/m0/s1
InChIKeyJDOMVTCNQQHCJU-AAIYSHPVSA-N
MW478.89 g/mol
LogP2.95
Rot. Bonds4

About (3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 118472399) has the molecular formula C21H21ClF2N6O3 and a molecular weight of 478.89 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID118472399
Molecular FormulaC21H21ClF2N6O3
Molecular Weight478.89 g/mol
Exact Mass478.13
IUPAC Name(3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2n1nnc2c(N[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nc(Cl)nc21
InChIInChI=1S/C21H21ClF2N6O3/c1-21(2)32-16-13(7-14(31)17(16)33-21)30-19-15(28-29-30)18(26-20(22)27-19)25-12-6-9(12)8-3-4-10(23)11(24)5-8/h3-5,9,12-14,16-17,31H,6-7H2,1-2H3,(H,25,26,27)/t9-,12+,13+,14-,16-,17+/m0/s1
InChIKeyJDOMVTCNQQHCJU-AAIYSHPVSA-N
XLogP2.95
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 118472399) is (3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2n1nnc2c(N[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nc(Cl)nc21.
What is the InChIKey of (3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is JDOMVTCNQQHCJU-AAIYSHPVSA-N. The full InChI is InChI=1S/C21H21ClF2N6O3/c1-21(2)32-16-13(7-14(31)17(16)33-21)30-19-15(28-29-30)18(26-20(22)27-19)25-12-6-9(12)8-3-4-10(23)11(24)5-8/h3-5,9,12-14,16-17,31H,6-7H2,1-2H3,(H,25,26,27)/t9-,12+,13+,14-,16-,17+/m0/s1.
What are the key properties of (3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 478.89 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-6-[5-chloro-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 118472399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).