4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine

C18H19ClIN3O2 — CID 138687995

IUPAC4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine
SMILESC/C(I)=C\[C@@]12C[C@@H]1[C@@H](n1ccc3c(Cl)ncnc31)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H19ClIN3O2/c1-9(20)6-18-7-11(18)12(13-14(18)25-17(2,3)24-13)23-5-4-10-15(19)21-8-22-16(10)23/h4-6,8,11-14H,7H2,1-3H3/b9-6+/t11-,12-,13+,14+,18-/m1/s1
InChIKeyHWDNIUKYSBFQQZ-BOYXOPAFSA-N
MW471.73 g/mol
LogP4.50
Rot. Bonds2

About 4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine

4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine (PubChem CID 138687995) has the molecular formula C18H19ClIN3O2 and a molecular weight of 471.73 g/mol. Its IUPAC name is 4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine
PubChem CID138687995
Molecular FormulaC18H19ClIN3O2
Molecular Weight471.73 g/mol
Exact Mass471.02
IUPAC Name4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine
SMILESC/C(I)=C\[C@@]12C[C@@H]1[C@@H](n1ccc3c(Cl)ncnc31)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H19ClIN3O2/c1-9(20)6-18-7-11(18)12(13-14(18)25-17(2,3)24-13)23-5-4-10-15(19)21-8-22-16(10)23/h4-6,8,11-14H,7H2,1-3H3/b9-6+/t11-,12-,13+,14+,18-/m1/s1
InChIKeyHWDNIUKYSBFQQZ-BOYXOPAFSA-N
XLogP4.50
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.73
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

7-[(1R,2S,4S,5R,6S)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 138688172
7-[(1R,2S,4S,6S)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 164730670
[(1R,2S,5S,6R,7S)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-9,9-dimethyl-8,10-dioxatricyclo[5.3.0.02,5]dec-3-yn-2-yl]methanol
CID 155738628
[(3aS,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 165035307
[(3aS,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 163335506
7-[(3aR,6R,6aS)-4,4-diethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 165109181
7-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 122482754
7-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 122482752
7-[(3aR,4R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 146347428
7-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 164518095
CID 167995218
CID 167995218
[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 140776531

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine (CID 138687995) is 4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine is C/C(I)=C\[C@@]12C[C@@H]1[C@@H](n1ccc3c(Cl)ncnc31)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is HWDNIUKYSBFQQZ-BOYXOPAFSA-N. The full InChI is InChI=1S/C18H19ClIN3O2/c1-9(20)6-18-7-11(18)12(13-14(18)25-17(2,3)24-13)23-5-4-10-15(19)21-8-22-16(10)23/h4-6,8,11-14H,7H2,1-3H3/b9-6+/t11-,12-,13+,14+,18-/m1/s1.
What are the key properties of 4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine?
4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 471.73 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 138687995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).