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

C24H28F2N6O4 — CID 90393334

IUPAC2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol
SMILES[2H]C([2H])(O)C([2H])([2H])O[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(C)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C24H28F2N6O4/c1-11-27-22(29-16-9-13(16)12-4-5-14(25)15(26)8-12)19-23(28-11)32(31-30-19)17-10-18(34-7-6-33)21-20(17)35-24(2,3)36-21/h4-5,8,13,16-18,20-21,33H,6-7,9-10H2,1-3H3,(H,27,28,29)/t13-,16+,17+,18-,20-,21+/m0/s1/i6D2,7D2
InChIKeyQECAZRZQOVVENR-GGEUSNLJSA-N
MW506.55 g/mol
LogP2.62
Rot. Bonds7

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

2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol (PubChem CID 90393334) has the molecular formula C24H28F2N6O4 and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol.

Molecular Properties

Compound Name2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol
PubChem CID90393334
Molecular FormulaC24H28F2N6O4
Molecular Weight506.55 g/mol
Exact Mass506.24
IUPAC Name2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol
SMILES[2H]C([2H])(O)C([2H])([2H])O[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(C)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C24H28F2N6O4/c1-11-27-22(29-16-9-13(16)12-4-5-14(25)15(26)8-12)19-23(28-11)32(31-30-19)17-10-18(34-7-6-33)21-20(17)35-24(2,3)36-21/h4-5,8,13,16-18,20-21,33H,6-7,9-10H2,1-3H3,(H,27,28,29)/t13-,16+,17+,18-,20-,21+/m0/s1/i6D2,7D2
InChIKeyQECAZRZQOVVENR-GGEUSNLJSA-N
XLogP2.62
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol?
The IUPAC name of 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol (CID 90393334) is 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol.
What is the SMILES notation for 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol?
The canonical SMILES for 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol is [2H]C([2H])(O)C([2H])([2H])O[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(C)nc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol?
The InChIKey is QECAZRZQOVVENR-GGEUSNLJSA-N. The full InChI is InChI=1S/C24H28F2N6O4/c1-11-27-22(29-16-9-13(16)12-4-5-14(25)15(26)8-12)19-23(28-11)32(31-30-19)17-10-18(34-7-6-33)21-20(17)35-24(2,3)36-21/h4-5,8,13,16-18,20-21,33H,6-7,9-10H2,1-3H3,(H,27,28,29)/t13-,16+,17+,18-,20-,21+/m0/s1/i6D2,7D2.
What are the key properties of 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol?
2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol has a molecular weight of 506.55 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol is sourced from PubChem (CID 90393334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).