2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C21H22Cl2N6O2 — CID 67027179

IUPAC2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCNCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1=CC=C1)C2
InChIInChI=1S/C21H22Cl2N6O2/c1-2-25-6-7-31-17-9-12(22)8-15(23)18(17)19-14-10-29(11-16(14)27-20(24)28-19)21(30)26-13-4-3-5-13/h3-5,8-9,25H,2,6-7,10-11H2,1H3,(H,26,30)(H2,24,27,28)
InChIKeyRMVWPVSAOUZQHF-UHFFFAOYSA-N
MW461.35 g/mol
LogP3.50
Rot. Bonds7

About 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 67027179) has the molecular formula C21H22Cl2N6O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID67027179
Molecular FormulaC21H22Cl2N6O2
Molecular Weight461.35 g/mol
Exact Mass460.12
IUPAC Name2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCNCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1=CC=C1)C2
InChIInChI=1S/C21H22Cl2N6O2/c1-2-25-6-7-31-17-9-12(22)8-15(23)18(17)19-14-10-29(11-16(14)27-20(24)28-19)21(30)26-13-4-3-5-13/h3-5,8-9,25H,2,6-7,10-11H2,1H3,(H,26,30)(H2,24,27,28)
InChIKeyRMVWPVSAOUZQHF-UHFFFAOYSA-N
XLogP3.50
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 67027179) is 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CCNCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1=CC=C1)C2.
What is the InChIKey of 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is RMVWPVSAOUZQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O2/c1-2-25-6-7-31-17-9-12(22)8-15(23)18(17)19-14-10-29(11-16(14)27-20(24)28-19)21(30)26-13-4-3-5-13/h3-5,8-9,25H,2,6-7,10-11H2,1H3,(H,26,30)(H2,24,27,28).
What are the key properties of 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 461.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67027179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).