2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C19H15Cl2N5O2 — CID 67027331

IUPAC2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)c4c3CCO4)n1)CN(C(=O)NC1=CC=C1)C2
InChIInChI=1S/C19H15Cl2N5O2/c20-12-6-13(21)17-10(4-5-28-17)15(12)16-11-7-26(8-14(11)24-18(22)25-16)19(27)23-9-2-1-3-9/h1-3,6H,4-5,7-8H2,(H,23,27)(H2,22,24,25)
InChIKeyXQYJGQAHSVQQBK-UHFFFAOYSA-N
MW416.27 g/mol
LogP3.45
Rot. Bonds2

About 2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 67027331) has the molecular formula C19H15Cl2N5O2 and a molecular weight of 416.27 g/mol. Its IUPAC name is 2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID67027331
Molecular FormulaC19H15Cl2N5O2
Molecular Weight416.27 g/mol
Exact Mass415.06
IUPAC Name2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)c4c3CCO4)n1)CN(C(=O)NC1=CC=C1)C2
InChIInChI=1S/C19H15Cl2N5O2/c20-12-6-13(21)17-10(4-5-28-17)15(12)16-11-7-26(8-14(11)24-18(22)25-16)19(27)23-9-2-1-3-9/h1-3,6H,4-5,7-8H2,(H,23,27)(H2,22,24,25)
InChIKeyXQYJGQAHSVQQBK-UHFFFAOYSA-N
XLogP3.45
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 67027331) is 2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3c(Cl)cc(Cl)c4c3CCO4)n1)CN(C(=O)NC1=CC=C1)C2.
What is the InChIKey of 2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is XQYJGQAHSVQQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O2/c20-12-6-13(21)17-10(4-5-28-17)15(12)16-11-7-26(8-14(11)24-18(22)25-16)19(27)23-9-2-1-3-9/h1-3,6H,4-5,7-8H2,(H,23,27)(H2,22,24,25).
What are the key properties of 2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 416.27 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclobutadienyl)-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67027331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).