(1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol

C21H22ClFN4O4 — CID 122497041

IUPAC(1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol
SMILESCC1(C)OC2[C@H](n3ccc4c(N)ncnc43)O[C@H]([C@@](C)(O)c3ccc(Cl)c(F)c3)[C@H]2O1
InChIInChI=1S/C21H22ClFN4O4/c1-20(2)30-14-15(31-20)19(27-7-6-11-17(24)25-9-26-18(11)27)29-16(14)21(3,28)10-4-5-12(22)13(23)8-10/h4-9,14-16,19,28H,1-3H3,(H2,24,25,26)/t14-,15?,16-,19+,21-/m0/s1
InChIKeyAZSMQTNYWIXZJN-KQWSWWANSA-N
MW448.88 g/mol
LogP3.13
Rot. Bonds3

About (1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol

(1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol (PubChem CID 122497041) has the molecular formula C21H22ClFN4O4 and a molecular weight of 448.88 g/mol. Its IUPAC name is (1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol
PubChem CID122497041
Molecular FormulaC21H22ClFN4O4
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name(1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol
SMILESCC1(C)OC2[C@H](n3ccc4c(N)ncnc43)O[C@H]([C@@](C)(O)c3ccc(Cl)c(F)c3)[C@H]2O1
InChIInChI=1S/C21H22ClFN4O4/c1-20(2)30-14-15(31-20)19(27-7-6-11-17(24)25-9-26-18(11)27)29-16(14)21(3,28)10-4-5-12(22)13(23)8-10/h4-9,14-16,19,28H,1-3H3,(H2,24,25,26)/t14-,15?,16-,19+,21-/m0/s1
InChIKeyAZSMQTNYWIXZJN-KQWSWWANSA-N
XLogP3.13
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol?
The IUPAC name of (1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol (CID 122497041) is (1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol.
What is the SMILES notation for (1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol?
The canonical SMILES for (1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol is CC1(C)OC2[C@H](n3ccc4c(N)ncnc43)O[C@H]([C@@](C)(O)c3ccc(Cl)c(F)c3)[C@H]2O1.
What is the InChIKey of (1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol?
The InChIKey is AZSMQTNYWIXZJN-KQWSWWANSA-N. The full InChI is InChI=1S/C21H22ClFN4O4/c1-20(2)30-14-15(31-20)19(27-7-6-11-17(24)25-9-26-18(11)27)29-16(14)21(3,28)10-4-5-12(22)13(23)8-10/h4-9,14-16,19,28H,1-3H3,(H2,24,25,26)/t14-,15?,16-,19+,21-/m0/s1.
What are the key properties of (1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol?
(1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol has a molecular weight of 448.88 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-fluorophenyl)ethanol is sourced from PubChem (CID 122497041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).