4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C18H19N5O — CID 71201204

IUPAC4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESc1cc2c(NC3CCC3)nc(Nc3ccc4c(c3)CCO4)nc2[nH]1
InChIInChI=1S/C18H19N5O/c1-2-12(3-1)20-17-14-6-8-19-16(14)22-18(23-17)21-13-4-5-15-11(10-13)7-9-24-15/h4-6,8,10,12H,1-3,7,9H2,(H3,19,20,21,22,23)
InChIKeyRFZPLZBVEOWSSZ-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.60
Rot. Bonds4

About 4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 71201204) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID71201204
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESc1cc2c(NC3CCC3)nc(Nc3ccc4c(c3)CCO4)nc2[nH]1
InChIInChI=1S/C18H19N5O/c1-2-12(3-1)20-17-14-6-8-19-16(14)22-18(23-17)21-13-4-5-15-11(10-13)7-9-24-15/h4-6,8,10,12H,1-3,7,9H2,(H3,19,20,21,22,23)
InChIKeyRFZPLZBVEOWSSZ-UHFFFAOYSA-N
XLogP3.60
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 71201204) is 4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is c1cc2c(NC3CCC3)nc(Nc3ccc4c(c3)CCO4)nc2[nH]1.
What is the InChIKey of 4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is RFZPLZBVEOWSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-2-12(3-1)20-17-14-6-8-19-16(14)22-18(23-17)21-13-4-5-15-11(10-13)7-9-24-15/h4-6,8,10,12H,1-3,7,9H2,(H3,19,20,21,22,23).
What are the key properties of 4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 321.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 71201204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).