[2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium

C23H30Cl2N5O2+ — CID 143732487

IUPAC[2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium
SMILESCC(C)(C)CCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)[NH2+]C1CCC1)C2
InChIInChI=1S/C23H29Cl2N5O2/c1-23(2,3)7-8-32-18-10-13(24)9-16(25)19(18)20-15-11-30(12-17(15)28-21(26)29-20)22(31)27-14-5-4-6-14/h9-10,14H,4-8,11-12H2,1-3H3,(H,27,31)(H2,26,28,29)/p+1
InChIKeyGVRHLIPZJPLEFG-UHFFFAOYSA-O
MW479.43 g/mol
LogP4.40
Rot. Bonds5

About [2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium

[2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium (PubChem CID 143732487) has the molecular formula C23H30Cl2N5O2+ and a molecular weight of 479.43 g/mol. Its IUPAC name is [2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium.

Molecular Properties

Compound Name[2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium
PubChem CID143732487
Molecular FormulaC23H30Cl2N5O2+
Molecular Weight479.43 g/mol
Exact Mass478.18
IUPAC Name[2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium
SMILESCC(C)(C)CCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)[NH2+]C1CCC1)C2
InChIInChI=1S/C23H29Cl2N5O2/c1-23(2,3)7-8-32-18-10-13(24)9-16(25)19(18)20-15-11-30(12-17(15)28-21(26)29-20)22(31)27-14-5-4-6-14/h9-10,14H,4-8,11-12H2,1-3H3,(H,27,31)(H2,26,28,29)/p+1
InChIKeyGVRHLIPZJPLEFG-UHFFFAOYSA-O
XLogP4.40
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium?
The IUPAC name of [2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium (CID 143732487) is [2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium.
What is the SMILES notation for [2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium?
The canonical SMILES for [2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium is CC(C)(C)CCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)[NH2+]C1CCC1)C2.
What is the InChIKey of [2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium?
The InChIKey is GVRHLIPZJPLEFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29Cl2N5O2/c1-23(2,3)7-8-32-18-10-13(24)9-16(25)19(18)20-15-11-30(12-17(15)28-21(26)29-20)22(31)27-14-5-4-6-14/h9-10,14H,4-8,11-12H2,1-3H3,(H,27,31)(H2,26,28,29)/p+1.
What are the key properties of [2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium?
[2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium has a molecular weight of 479.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium is sourced from PubChem (CID 143732487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).