8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine

C16H18ClN5O — CID 67302492

IUPAC8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESCCNc1nc(N2CC(NC)C2)c2oc3ccc(Cl)cc3c2n1
InChIInChI=1S/C16H18ClN5O/c1-3-19-16-20-13-11-6-9(17)4-5-12(11)23-14(13)15(21-16)22-7-10(8-22)18-2/h4-6,10,18H,3,7-8H2,1-2H3,(H,19,20,21)
InChIKeyOVXDWYOABZFDJF-UHFFFAOYSA-N
MW331.81 g/mol
LogP2.87
Rot. Bonds4

About 8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine

8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine (PubChem CID 67302492) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
PubChem CID67302492
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESCCNc1nc(N2CC(NC)C2)c2oc3ccc(Cl)cc3c2n1
InChIInChI=1S/C16H18ClN5O/c1-3-19-16-20-13-11-6-9(17)4-5-12(11)23-14(13)15(21-16)22-7-10(8-22)18-2/h4-6,10,18H,3,7-8H2,1-2H3,(H,19,20,21)
InChIKeyOVXDWYOABZFDJF-UHFFFAOYSA-N
XLogP2.87
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[8-chloro-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]acetamide
CID 24758547
8-methyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24738896
8-chloro-4-(3-methylazetidin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 71201273
2-[[8-chloro-4-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]amino]ethanol
CID 58023038
8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 3934857
8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 11638468
[(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate
CID 69153381
8-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 46885298
8-chloro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 70988518
8-chloro-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
CID 11682208
8-chloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;dihydrochloride
CID 24946753
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 53476461

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The IUPAC name of 8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine (CID 67302492) is 8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine is CCNc1nc(N2CC(NC)C2)c2oc3ccc(Cl)cc3c2n1.
What is the InChIKey of 8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The InChIKey is OVXDWYOABZFDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-3-19-16-20-13-11-6-9(17)4-5-12(11)23-14(13)15(21-16)22-7-10(8-22)18-2/h4-6,10,18H,3,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine?
8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine has a molecular weight of 331.81 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-ethyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 67302492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).