4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile

C21H17ClN4O4 — CID 122669467

IUPAC4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(C#N)cc1)O[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C21H17ClN4O4/c1-21(2)29-16-15(14(27)12-5-3-11(9-23)4-6-12)28-20(17(16)30-21)26-8-7-13-18(22)24-10-25-19(13)26/h3-8,10,15-17,20H,1-2H3/t15-,16-,17-,20-/m1/s1
InChIKeySCCZRVUPYQHILV-WOCWXWTJSA-N
MW424.84 g/mol
LogP3.26
Rot. Bonds3

About 4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile

4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile (PubChem CID 122669467) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is 4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile
PubChem CID122669467
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC Name4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(C#N)cc1)O[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C21H17ClN4O4/c1-21(2)29-16-15(14(27)12-5-3-11(9-23)4-6-12)28-20(17(16)30-21)26-8-7-13-18(22)24-10-25-19(13)26/h3-8,10,15-17,20H,1-2H3/t15-,16-,17-,20-/m1/s1
InChIKeySCCZRVUPYQHILV-WOCWXWTJSA-N
XLogP3.26
TPSA99.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile?
The IUPAC name of 4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile (CID 122669467) is 4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(C#N)cc1)O[C@H]2n1ccc2c(Cl)ncnc21.
What is the InChIKey of 4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile?
The InChIKey is SCCZRVUPYQHILV-WOCWXWTJSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c1-21(2)29-16-15(14(27)12-5-3-11(9-23)4-6-12)28-20(17(16)30-21)26-8-7-13-18(22)24-10-25-19(13)26/h3-8,10,15-17,20H,1-2H3/t15-,16-,17-,20-/m1/s1.
What are the key properties of 4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile?
4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile has a molecular weight of 424.84 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]benzonitrile is sourced from PubChem (CID 122669467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).