4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile

C21H18ClN5O6 — CID 53342336

IUPAC4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2Nc1nc(N2C(=O)c3ccccc3C2=O)nc(Cl)c1C#N
InChIInChI=1S/C21H18ClN5O6/c1-21(2)32-13-12(8-28)31-17(14(13)33-21)25-16-11(7-23)15(22)24-20(26-16)27-18(29)9-5-3-4-6-10(9)19(27)30/h3-6,12-14,17,28H,8H2,1-2H3,(H,24,25,26)/t12-,13-,14-,17-/m1/s1
InChIKeyWBATWYDTWNKQIS-VMUDFCTBSA-N
MW471.86 g/mol
LogP1.45
Rot. Bonds4

About 4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile

4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile (PubChem CID 53342336) has the molecular formula C21H18ClN5O6 and a molecular weight of 471.86 g/mol. Its IUPAC name is 4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile
PubChem CID53342336
Molecular FormulaC21H18ClN5O6
Molecular Weight471.86 g/mol
Exact Mass471.09
IUPAC Name4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2Nc1nc(N2C(=O)c3ccccc3C2=O)nc(Cl)c1C#N
InChIInChI=1S/C21H18ClN5O6/c1-21(2)32-13-12(8-28)31-17(14(13)33-21)25-16-11(7-23)15(22)24-20(26-16)27-18(29)9-5-3-4-6-10(9)19(27)30/h3-6,12-14,17,28H,8H2,1-2H3,(H,24,25,26)/t12-,13-,14-,17-/m1/s1
InChIKeyWBATWYDTWNKQIS-VMUDFCTBSA-N
XLogP1.45
TPSA146.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.86
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile (CID 53342336) is 4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2Nc1nc(N2C(=O)c3ccccc3C2=O)nc(Cl)c1C#N.
What is the InChIKey of 4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile?
The InChIKey is WBATWYDTWNKQIS-VMUDFCTBSA-N. The full InChI is InChI=1S/C21H18ClN5O6/c1-21(2)32-13-12(8-28)31-17(14(13)33-21)25-16-11(7-23)15(22)24-20(26-16)27-18(29)9-5-3-4-6-10(9)19(27)30/h3-6,12-14,17,28H,8H2,1-2H3,(H,24,25,26)/t12-,13-,14-,17-/m1/s1.
What are the key properties of 4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile?
4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile has a molecular weight of 471.86 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 53342336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).