8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine

C15H14ClN5O — CID 67456350

IUPAC8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESNc1nc(N2CN3CC[C@@H]2C3)c2oc3ccc(Cl)cc3c2n1
InChIInChI=1S/C15H14ClN5O/c16-8-1-2-11-10(5-8)12-13(22-11)14(19-15(17)18-12)21-7-20-4-3-9(21)6-20/h1-2,5,9H,3-4,6-7H2,(H2,17,18,19)/t9-/m1/s1
InChIKeyLLBIDHSPHPHQOS-SECBINFHSA-N
MW315.76 g/mol
LogP2.46
Rot. Bonds1

About 8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine

8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine (PubChem CID 67456350) has the molecular formula C15H14ClN5O and a molecular weight of 315.76 g/mol. Its IUPAC name is 8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
PubChem CID67456350
Molecular FormulaC15H14ClN5O
Molecular Weight315.76 g/mol
Exact Mass315.09
IUPAC Name8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESNc1nc(N2CN3CC[C@@H]2C3)c2oc3ccc(Cl)cc3c2n1
InChIInChI=1S/C15H14ClN5O/c16-8-1-2-11-10(5-8)12-13(22-11)14(19-15(17)18-12)21-7-20-4-3-9(21)6-20/h1-2,5,9H,3-4,6-7H2,(H2,17,18,19)/t9-/m1/s1
InChIKeyLLBIDHSPHPHQOS-SECBINFHSA-N
XLogP2.46
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The IUPAC name of 8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine (CID 67456350) is 8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine is Nc1nc(N2CN3CC[C@@H]2C3)c2oc3ccc(Cl)cc3c2n1.
What is the InChIKey of 8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The InChIKey is LLBIDHSPHPHQOS-SECBINFHSA-N. The full InChI is InChI=1S/C15H14ClN5O/c16-8-1-2-11-10(5-8)12-13(22-11)14(19-15(17)18-12)21-7-20-4-3-9(21)6-20/h1-2,5,9H,3-4,6-7H2,(H2,17,18,19)/t9-/m1/s1.
What are the key properties of 8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine?
8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine has a molecular weight of 315.76 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 67456350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).