7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine

C24H22ClN3O2 — CID 167461339

IUPAC7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccc3ccccc3c1)C[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C24H22ClN3O2/c1-24(2)29-20-18(16-8-7-14-5-3-4-6-15(14)11-16)12-19(21(20)30-24)28-10-9-17-22(25)26-13-27-23(17)28/h3-11,13,18-21H,12H2,1-2H3/t18-,19-,20-,21+/m1/s1
InChIKeyXAYVCCYLVURCMC-NCYKPQTJSA-N
MW419.91 g/mol
LogP5.49
Rot. Bonds2

About 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine

7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine (PubChem CID 167461339) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
PubChem CID167461339
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccc3ccccc3c1)C[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C24H22ClN3O2/c1-24(2)29-20-18(16-8-7-14-5-3-4-6-15(14)11-16)12-19(21(20)30-24)28-10-9-17-22(25)26-13-27-23(17)28/h3-11,13,18-21H,12H2,1-2H3/t18-,19-,20-,21+/m1/s1
InChIKeyXAYVCCYLVURCMC-NCYKPQTJSA-N
XLogP5.49
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine (CID 167461339) is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccc3ccccc3c1)C[C@H]2n1ccc2c(Cl)ncnc21.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The InChIKey is XAYVCCYLVURCMC-NCYKPQTJSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-24(2)29-20-18(16-8-7-14-5-3-4-6-15(14)11-16)12-19(21(20)30-24)28-10-9-17-22(25)26-13-27-23(17)28/h3-11,13,18-21H,12H2,1-2H3/t18-,19-,20-,21+/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine has a molecular weight of 419.91 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167461339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).