4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde

C27H25FN4O4 — CID 18660768

IUPAC4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde
SMILESC[C@H]1O[C@@H](n2cc(-c3ccc(C=O)cc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C27H25FN4O4/c1-15-22-23(36-27(2,3)35-22)26(34-15)32-12-20(17-6-4-16(13-33)5-7-17)21-24(29-14-30-25(21)32)31-19-10-8-18(28)9-11-19/h4-15,22-23,26H,1-3H3,(H,29,30,31)/t15-,22-,23-,26-/m1/s1
InChIKeyROCSJYGJYBSEIO-QVKNJRSZSA-N
MW488.52 g/mol
LogP5.23
Rot. Bonds5

About 4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde

4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde (PubChem CID 18660768) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde
PubChem CID18660768
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde
SMILESC[C@H]1O[C@@H](n2cc(-c3ccc(C=O)cc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C27H25FN4O4/c1-15-22-23(36-27(2,3)35-22)26(34-15)32-12-20(17-6-4-16(13-33)5-7-17)21-24(29-14-30-25(21)32)31-19-10-8-18(28)9-11-19/h4-15,22-23,26H,1-3H3,(H,29,30,31)/t15-,22-,23-,26-/m1/s1
InChIKeyROCSJYGJYBSEIO-QVKNJRSZSA-N
XLogP5.23
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde?
The IUPAC name of 4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde (CID 18660768) is 4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde?
The canonical SMILES for 4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde is C[C@H]1O[C@@H](n2cc(-c3ccc(C=O)cc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde?
The InChIKey is ROCSJYGJYBSEIO-QVKNJRSZSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-15-22-23(36-27(2,3)35-22)26(34-15)32-12-20(17-6-4-16(13-33)5-7-17)21-24(29-14-30-25(21)32)31-19-10-8-18(28)9-11-19/h4-15,22-23,26H,1-3H3,(H,29,30,31)/t15-,22-,23-,26-/m1/s1.
What are the key properties of 4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde?
4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde has a molecular weight of 488.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde is sourced from PubChem (CID 18660768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).